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/DAPT-02b68dab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-02b68dab/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/DAPT-02b68dab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-02b68dab/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/DAPT-02b68dab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-02b68dab/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/DAPT-02b68dab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-02b68dab/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/DAPT-02b68dab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-02b68dab/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/DAPT-02b68dab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-02b68dab/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/DAPT-02b68dab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-02b68dab/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/DAPT-02b68dab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-02b68dab/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/DAPT-02b68dab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-02b68dab/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/DAPT-02b68dab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-02b68dab/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (S_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: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (S_DIST_RNA) chem. 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: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (S_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: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (S_DIST_RNA) chem. 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: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (S_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: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (S_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: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (S_DIST_RNA) chem. 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: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (S_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: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (S_DIST_RNA) chem. 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: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (S_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: -438.821678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.821678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.616464 (E_RNA) where: Base-Base interactions energy: -228.083 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.325 local terms energy: -214.208745 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 3.795 (S_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: -506.549892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.549892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.117455 (E_RNA) where: Base-Base interactions energy: -276.583 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.904 local terms energy: -229.630559 where: bonds (distance) C4'-P energy: -56.998 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. 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: -449.991803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.991803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.237011 (E_RNA) where: Base-Base interactions energy: -240.323 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.259 local terms energy: -213.655480 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 4.245 (S_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: -458.072778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.072778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.397605 (E_RNA) where: Base-Base interactions energy: -257.403 where: short stacking energy: -135.386 Base-Backbone interact. energy: 0.153 local terms energy: -204.147795 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. 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: -409.507814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.507814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.406143 (E_RNA) where: Base-Base interactions energy: -234.506 where: short stacking energy: -120.792 Base-Backbone interact. energy: -1.154 local terms energy: -175.746680 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 1.898 (S_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: -403.198878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.198878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.295128 (E_RNA) where: Base-Base interactions energy: -210.272 where: short stacking energy: -111.096 Base-Backbone interact. energy: 2.990 local terms energy: -197.012842 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 1.096 (S_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: -350.860103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.860103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.466382 (E_RNA) where: Base-Base interactions energy: -188.521 where: short stacking energy: -95.948 Base-Backbone interact. energy: -1.384 local terms energy: -166.561836 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. 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: -381.467131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.467131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.814200 (E_RNA) where: Base-Base interactions energy: -216.915 where: short stacking energy: -127.958 Base-Backbone interact. energy: -0.155 local terms energy: -167.744326 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 3.347 (S_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: -273.141650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.141650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.452103 (E_RNA) where: Base-Base interactions energy: -146.230 where: short stacking energy: -72.516 Base-Backbone interact. energy: 0.567 local terms energy: -138.789037 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: 3.690 Dist. restrs. and SS energy: 11.310 (S_DIST_RNA) chem. 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: -249.276335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.276335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.185374 (E_RNA) where: Base-Base interactions energy: -113.898 where: short stacking energy: -69.529 Base-Backbone interact. energy: 0.446 local terms energy: -138.733602 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: 2.909 (S_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: -510.010782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.010782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.288363 (E_RNA) where: Base-Base interactions energy: -300.356 where: short stacking energy: -198.516 Base-Backbone interact. energy: -0.446 local terms energy: -220.486854 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 11.278 (S_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: -506.075070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.075070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.254490 (E_RNA) where: Base-Base interactions energy: -298.690 where: short stacking energy: -160.266 Base-Backbone interact. energy: -1.235 local terms energy: -206.329985 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. 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: -455.430301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.430301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.715097 (E_RNA) where: Base-Base interactions energy: -248.139 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.344 local terms energy: -209.232534 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -453.478005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.478005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.749565 (E_RNA) where: Base-Base interactions energy: -276.151 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.145 local terms energy: -178.453962 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -435.907448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.907448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.248495 (E_RNA) where: Base-Base interactions energy: -247.142 where: short stacking energy: -124.662 Base-Backbone interact. energy: -1.500 local terms energy: -191.606712 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 4.341 (S_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: -438.008195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.008195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.164647 (E_RNA) where: Base-Base interactions energy: -273.537 where: short stacking energy: -124.811 Base-Backbone interact. energy: -0.067 local terms energy: -164.560623 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.156 (S_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: -423.638734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.638734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.146404 (E_RNA) where: Base-Base interactions energy: -256.823 where: short stacking energy: -101.755 Base-Backbone interact. energy: 0.863 local terms energy: -175.186964 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -387.161690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.161690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.232668 (E_RNA) where: Base-Base interactions energy: -213.576 where: short stacking energy: -95.847 Base-Backbone interact. energy: -0.549 local terms energy: -173.107816 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -353.724356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.724356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.449996 (E_RNA) where: Base-Base interactions energy: -180.368 where: short stacking energy: -93.044 Base-Backbone interact. energy: -1.203 local terms energy: -174.879393 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. 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: -313.870211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.870211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.693216 (E_RNA) where: Base-Base interactions energy: -166.674 where: short stacking energy: -84.030 Base-Backbone interact. energy: -0.435 local terms energy: -149.585071 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 2.823 (S_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: -560.243930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.243930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.069030 (E_RNA) where: Base-Base interactions energy: -336.249 where: short stacking energy: -174.679 Base-Backbone interact. energy: -0.937 local terms energy: -223.882529 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. 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: -524.510697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.510697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.498606 (E_RNA) where: Base-Base interactions energy: -301.979 where: short stacking energy: -190.660 Base-Backbone interact. energy: -1.638 local terms energy: -227.882103 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -451.150173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.150173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.646605 (E_RNA) where: Base-Base interactions energy: -242.979 where: short stacking energy: -150.671 Base-Backbone interact. energy: -0.224 local terms energy: -210.444270 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 2.496 (S_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: 4 Temperature: 1.050000 Total energy: -495.589418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.589418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.709143 (E_RNA) where: Base-Base interactions energy: -298.146 where: short stacking energy: -138.805 Base-Backbone interact. energy: -1.403 local terms energy: -196.159537 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 0.120 (S_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: 4 Temperature: 1.100000 Total energy: -480.273446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.273446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.495543 (E_RNA) where: Base-Base interactions energy: -291.366 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.820 local terms energy: -188.310112 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -462.114660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.114660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.496742 (E_RNA) where: Base-Base interactions energy: -261.336 where: short stacking energy: -135.490 Base-Backbone interact. energy: -0.509 local terms energy: -200.652072 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -416.989527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.989527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.194332 (E_RNA) where: Base-Base interactions energy: -228.970 where: short stacking energy: -120.501 Base-Backbone interact. energy: -0.636 local terms energy: -187.588448 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.205 (S_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: -447.750672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.750672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.352243 (E_RNA) where: Base-Base interactions energy: -295.316 where: short stacking energy: -121.361 Base-Backbone interact. energy: 1.699 local terms energy: -155.735805 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. 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: -374.865434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.865434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.000854 (E_RNA) where: Base-Base interactions energy: -229.721 where: short stacking energy: -120.149 Base-Backbone interact. energy: -1.602 local terms energy: -143.678652 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 0.135 (S_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: 4 Temperature: 1.350000 Total energy: -288.661199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.661199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.599001 (E_RNA) where: Base-Base interactions energy: -159.841 where: short stacking energy: -84.343 Base-Backbone interact. energy: -0.769 local terms energy: -130.988403 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -3.609 Dist. restrs. and SS energy: 2.938 (S_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: -623.172296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.172296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.149115 (E_RNA) where: Base-Base interactions energy: -382.788 where: short stacking energy: -194.980 Base-Backbone interact. energy: -0.552 local terms energy: -240.809111 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -60.538 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -522.849840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.849840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.741120 (E_RNA) where: Base-Base interactions energy: -307.268 where: short stacking energy: -155.489 Base-Backbone interact. energy: 1.422 local terms energy: -219.895616 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -57.359 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -514.071868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.071868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.710394 (E_RNA) where: Base-Base interactions energy: -317.418 where: short stacking energy: -165.581 Base-Backbone interact. energy: 1.145 local terms energy: -204.437125 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 6.639 (S_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: 5 Temperature: 1.050000 Total energy: -540.567542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.567542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.080159 (E_RNA) where: Base-Base interactions energy: -330.663 where: short stacking energy: -167.822 Base-Backbone interact. energy: 1.094 local terms energy: -211.511877 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 0.513 (S_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: 5 Temperature: 1.100000 Total energy: -562.172401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.172401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.519084 (E_RNA) where: Base-Base interactions energy: -351.835 where: short stacking energy: -147.132 Base-Backbone interact. energy: -0.611 local terms energy: -210.072721 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -456.258149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.258149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.579456 (E_RNA) where: Base-Base interactions energy: -284.723 where: short stacking energy: -125.968 Base-Backbone interact. energy: 1.936 local terms energy: -173.793048 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -14.806 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -392.384508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.384508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.632140 (E_RNA) where: Base-Base interactions energy: -233.300 where: short stacking energy: -111.863 Base-Backbone interact. energy: -0.712 local terms energy: -158.619757 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -478.354631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.354631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.803527 (E_RNA) where: Base-Base interactions energy: -312.043 where: short stacking energy: -126.683 Base-Backbone interact. energy: -1.475 local terms energy: -167.285085 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -374.656455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.656455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.084836 (E_RNA) where: Base-Base interactions energy: -215.692 where: short stacking energy: -114.598 Base-Backbone interact. energy: 0.066 local terms energy: -159.458800 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -11.131 Dist. restrs. and SS energy: 0.428 (S_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: 5 Temperature: 1.350000 Total energy: -349.139447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.139447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.946678 (E_RNA) where: Base-Base interactions energy: -201.227 where: short stacking energy: -105.603 Base-Backbone interact. energy: -0.910 local terms energy: -147.809918 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 0.807 (S_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: 6 Temperature: 0.900000 Total energy: -635.815264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.815264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.251730 (E_RNA) where: Base-Base interactions energy: -405.100 where: short stacking energy: -198.147 Base-Backbone interact. energy: -0.691 local terms energy: -230.460468 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -534.046761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.046761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.067599 (E_RNA) where: Base-Base interactions energy: -327.840 where: short stacking energy: -172.916 Base-Backbone interact. energy: 0.217 local terms energy: -210.445202 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 4.021 (S_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: 6 Temperature: 1.000000 Total energy: -561.831909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.831909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.009387 (E_RNA) where: Base-Base interactions energy: -348.110 where: short stacking energy: -166.067 Base-Backbone interact. energy: -1.057 local terms energy: -212.843243 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 0.177 (S_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: 6 Temperature: 1.050000 Total energy: -499.675557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.675557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.089633 (E_RNA) where: Base-Base interactions energy: -297.355 where: short stacking energy: -148.806 Base-Backbone interact. energy: 0.469 local terms energy: -209.203334 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 6.414 (S_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: 6 Temperature: 1.100000 Total energy: -518.137934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.137934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.510091 (E_RNA) where: Base-Base interactions energy: -338.049 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.862 local terms energy: -179.599034 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -30.058 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -479.202888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.202888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.093717 (E_RNA) where: Base-Base interactions energy: -278.396 where: short stacking energy: -124.897 Base-Backbone interact. energy: -0.521 local terms energy: -201.175788 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -527.669884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.669884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.785092 (E_RNA) where: Base-Base interactions energy: -339.614 where: short stacking energy: -145.675 Base-Backbone interact. energy: -0.957 local terms energy: -188.214190 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -391.212763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.212763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.506886 (E_RNA) where: Base-Base interactions energy: -219.326 where: short stacking energy: -106.462 Base-Backbone interact. energy: 3.516 local terms energy: -175.697114 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.294 (S_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: 6 Temperature: 1.300000 Total energy: -357.274011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.274011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.811852 (E_RNA) where: Base-Base interactions energy: -190.038 where: short stacking energy: -88.504 Base-Backbone interact. energy: -0.742 local terms energy: -167.032226 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -360.860109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.860109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.081754 (E_RNA) where: Base-Base interactions energy: -198.016 where: short stacking energy: -86.410 Base-Backbone interact. energy: -1.207 local terms energy: -162.858942 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 1.222 (S_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: 7 Temperature: 0.900000 Total energy: -639.085343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.085343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.360434 (E_RNA) where: Base-Base interactions energy: -414.244 where: short stacking energy: -200.873 Base-Backbone interact. energy: -1.005 local terms energy: -224.111384 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -625.244736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.244736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.741228 (E_RNA) where: Base-Base interactions energy: -393.575 where: short stacking energy: -198.080 Base-Backbone interact. energy: -3.309 local terms energy: -228.858008 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -58.285 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -540.287419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.287419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.920174 (E_RNA) where: Base-Base interactions energy: -324.599 where: short stacking energy: -177.672 Base-Backbone interact. energy: -1.258 local terms energy: -225.063952 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 10.633 (S_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: 7 Temperature: 1.050000 Total energy: -580.503217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.503217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.623082 (E_RNA) where: Base-Base interactions energy: -372.370 where: short stacking energy: -162.294 Base-Backbone interact. energy: -2.140 local terms energy: -206.112428 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 0.120 (S_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: 7 Temperature: 1.100000 Total energy: -441.644836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.644836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.254929 (E_RNA) where: Base-Base interactions energy: -260.217 where: short stacking energy: -130.244 Base-Backbone interact. energy: -0.087 local terms energy: -186.951465 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -557.218790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.218790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.490071 (E_RNA) where: Base-Base interactions energy: -355.185 where: short stacking energy: -156.796 Base-Backbone interact. energy: 1.230 local terms energy: -203.534964 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -460.813524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.813524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.954645 (E_RNA) where: Base-Base interactions energy: -283.235 where: short stacking energy: -126.352 Base-Backbone interact. energy: -1.543 local terms energy: -176.177037 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. 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: -405.923021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.923021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.795022 (E_RNA) where: Base-Base interactions energy: -241.196 where: short stacking energy: -111.554 Base-Backbone interact. energy: -0.593 local terms energy: -165.005839 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -17.762 Dist. restrs. and SS energy: 0.872 (S_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: -366.119423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.119423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.146102 (E_RNA) where: Base-Base interactions energy: -217.731 where: short stacking energy: -88.193 Base-Backbone interact. energy: -0.144 local terms energy: -148.271535 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -10.819 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -354.190147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.190147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.658827 (E_RNA) where: Base-Base interactions energy: -200.221 where: short stacking energy: -86.342 Base-Backbone interact. energy: -2.212 local terms energy: -152.225763 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 0.469 (S_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: 8 Temperature: 0.900000 Total energy: -632.058301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.058301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.108915 (E_RNA) where: Base-Base interactions energy: -393.377 where: short stacking energy: -195.565 Base-Backbone interact. energy: -2.911 local terms energy: -235.821301 where: bonds (distance) C4'-P energy: -56.098 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -638.913536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.913536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.310469 (E_RNA) where: Base-Base interactions energy: -405.335 where: short stacking energy: -189.721 Base-Backbone interact. energy: -0.118 local terms energy: -233.857516 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -617.084786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.084786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.101316 (E_RNA) where: Base-Base interactions energy: -388.876 where: short stacking energy: -173.996 Base-Backbone interact. energy: 0.768 local terms energy: -228.993502 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -522.644071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.644071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.259747 (E_RNA) where: Base-Base interactions energy: -324.024 where: short stacking energy: -153.309 Base-Backbone interact. energy: -1.659 local terms energy: -200.576200 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -536.997662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.997662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.792095 (E_RNA) where: Base-Base interactions energy: -339.945 where: short stacking energy: -131.531 Base-Backbone interact. energy: -1.704 local terms energy: -196.143609 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.794 (S_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: 8 Temperature: 1.150000 Total energy: -423.044782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.044782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.764757 (E_RNA) where: Base-Base interactions energy: -256.949 where: short stacking energy: -152.550 Base-Backbone interact. energy: -1.813 local terms energy: -172.002667 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -444.138780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.138780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.719444 (E_RNA) where: Base-Base interactions energy: -259.497 where: short stacking energy: -115.708 Base-Backbone interact. energy: 1.761 local terms energy: -186.982928 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. 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: -390.717149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.717149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.989457 (E_RNA) where: Base-Base interactions energy: -219.169 where: short stacking energy: -110.911 Base-Backbone interact. energy: 1.383 local terms energy: -173.203983 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -357.529929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.529929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.658461 (E_RNA) where: Base-Base interactions energy: -219.160 where: short stacking energy: -93.290 Base-Backbone interact. energy: -0.846 local terms energy: -137.652259 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -1.642 Dist. restrs. and SS energy: 0.129 (S_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: 8 Temperature: 1.350000 Total energy: -366.517823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.517823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.785950 (E_RNA) where: Base-Base interactions energy: -208.268 where: short stacking energy: -86.958 Base-Backbone interact. energy: -0.749 local terms energy: -157.769389 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -15.193 Dist. restrs. and SS energy: 0.268 (S_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: 9 Temperature: 0.900000 Total energy: -617.736542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.736542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.891244 (E_RNA) where: Base-Base interactions energy: -392.936 where: short stacking energy: -198.730 Base-Backbone interact. energy: 1.929 local terms energy: -226.884570 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -615.455304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.455304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.049827 (E_RNA) where: Base-Base interactions energy: -413.500 where: short stacking energy: -174.819 Base-Backbone interact. energy: -2.019 local terms energy: -200.531121 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -631.251497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.251497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.760105 (E_RNA) where: Base-Base interactions energy: -413.406 where: short stacking energy: -172.368 Base-Backbone interact. energy: 0.874 local terms energy: -219.228463 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. 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: -529.295450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.295450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.753293 (E_RNA) where: Base-Base interactions energy: -329.686 where: short stacking energy: -144.614 Base-Backbone interact. energy: -2.013 local terms energy: -201.054140 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -563.183108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.183108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.384895 (E_RNA) where: Base-Base interactions energy: -376.245 where: short stacking energy: -149.926 Base-Backbone interact. energy: -2.642 local terms energy: -184.498327 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -479.875885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.875885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.119860 (E_RNA) where: Base-Base interactions energy: -297.730 where: short stacking energy: -149.451 Base-Backbone interact. energy: -1.593 local terms energy: -180.796401 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.244 (S_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: 9 Temperature: 1.200000 Total energy: -408.175949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.175949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.713064 (E_RNA) where: Base-Base interactions energy: -244.062 where: short stacking energy: -111.944 Base-Backbone interact. energy: -1.469 local terms energy: -166.182609 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -380.709542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.709542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.290457 (E_RNA) where: Base-Base interactions energy: -213.742 where: short stacking energy: -111.719 Base-Backbone interact. energy: -1.544 local terms energy: -166.004479 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -389.464893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.464893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.681791 (E_RNA) where: Base-Base interactions energy: -215.284 where: short stacking energy: -116.038 Base-Backbone interact. energy: -0.822 local terms energy: -173.575756 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.217 (S_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: 9 Temperature: 1.350000 Total energy: -381.471848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.471848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.781069 (E_RNA) where: Base-Base interactions energy: -210.892 where: short stacking energy: -109.678 Base-Backbone interact. energy: -0.703 local terms energy: -170.186242 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -11.088 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -642.748622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.748622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.338268 (E_RNA) where: Base-Base interactions energy: -398.879 where: short stacking energy: -196.013 Base-Backbone interact. energy: 3.457 local terms energy: -247.915951 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -54.505 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -616.292872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.292872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.781983 (E_RNA) where: Base-Base interactions energy: -389.553 where: short stacking energy: -187.074 Base-Backbone interact. energy: -0.948 local terms energy: -226.280945 where: bonds (distance) C4'-P energy: -52.802 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -634.607750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.607750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.926900 (E_RNA) where: Base-Base interactions energy: -418.350 where: short stacking energy: -187.312 Base-Backbone interact. energy: -2.231 local terms energy: -214.345928 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. 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: -498.061878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.061878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.996446 (E_RNA) where: Base-Base interactions energy: -306.270 where: short stacking energy: -151.375 Base-Backbone interact. energy: 0.005 local terms energy: -196.731850 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -594.384117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.384117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.490429 (E_RNA) where: Base-Base interactions energy: -373.596 where: short stacking energy: -164.721 Base-Backbone interact. energy: -1.719 local terms energy: -219.175127 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -476.852774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.852774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.240003 (E_RNA) where: Base-Base interactions energy: -281.481 where: short stacking energy: -153.097 Base-Backbone interact. energy: -0.793 local terms energy: -194.965573 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -407.499938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.499938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.803795 (E_RNA) where: Base-Base interactions energy: -233.280 where: short stacking energy: -119.789 Base-Backbone interact. energy: -0.574 local terms energy: -173.949958 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -14.039 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -342.117639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.117639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.444690 (E_RNA) where: Base-Base interactions energy: -194.715 where: short stacking energy: -89.844 Base-Backbone interact. energy: 0.472 local terms energy: -153.201564 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -370.968365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.968365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.348867 (E_RNA) where: Base-Base interactions energy: -205.527 where: short stacking energy: -94.681 Base-Backbone interact. energy: 1.660 local terms energy: -167.481919 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -12.144 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -378.370832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.370832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.789725 (E_RNA) where: Base-Base interactions energy: -207.434 where: short stacking energy: -98.826 Base-Backbone interact. energy: -1.903 local terms energy: -169.452297 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -649.004228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.004228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.102528 (E_RNA) where: Base-Base interactions energy: -409.068 where: short stacking energy: -183.275 Base-Backbone interact. energy: 0.341 local terms energy: -240.375224 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -631.539259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.539259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.607228 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -196.856 Base-Backbone interact. energy: -0.555 local terms energy: -209.279766 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -612.308657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.308657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.581102 (E_RNA) where: Base-Base interactions energy: -388.757 where: short stacking energy: -179.718 Base-Backbone interact. energy: -0.923 local terms energy: -222.900700 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -578.396774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.396774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.321532 (E_RNA) where: Base-Base interactions energy: -379.714 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.020 local terms energy: -199.586823 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.925 (S_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: -512.762034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.762034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.851881 (E_RNA) where: Base-Base interactions energy: -331.957 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.904 local terms energy: -182.991514 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -465.911621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.911621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.120659 (E_RNA) where: Base-Base interactions energy: -303.830 where: short stacking energy: -143.162 Base-Backbone interact. energy: 0.145 local terms energy: -162.435170 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -420.819143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.819143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.996426 (E_RNA) where: Base-Base interactions energy: -243.700 where: short stacking energy: -109.030 Base-Backbone interact. energy: -0.085 local terms energy: -177.211454 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -17.151 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -376.576791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.576791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.235904 (E_RNA) where: Base-Base interactions energy: -245.127 where: short stacking energy: -89.959 Base-Backbone interact. energy: 0.375 local terms energy: -132.484322 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -3.715 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -341.801335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.801335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.951764 (E_RNA) where: Base-Base interactions energy: -181.287 where: short stacking energy: -84.509 Base-Backbone interact. energy: -0.120 local terms energy: -160.544584 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -302.821423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.821423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.992170 (E_RNA) where: Base-Base interactions energy: -161.892 where: short stacking energy: -72.916 Base-Backbone interact. energy: -2.842 local terms energy: -140.258421 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -676.498190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.498190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.785851 (E_RNA) where: Base-Base interactions energy: -426.338 where: short stacking energy: -199.215 Base-Backbone interact. energy: -4.323 local terms energy: -246.125305 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -59.664 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -624.212884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.212884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.611476 (E_RNA) where: Base-Base interactions energy: -390.050 where: short stacking energy: -177.883 Base-Backbone interact. energy: -1.295 local terms energy: -233.266670 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.399 (S_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: 12 Temperature: 1.000000 Total energy: -610.465096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.465096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.537105 (E_RNA) where: Base-Base interactions energy: -396.886 where: short stacking energy: -173.016 Base-Backbone interact. energy: -1.783 local terms energy: -211.867527 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.072 (S_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: -570.374699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.374699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.416284 (E_RNA) where: Base-Base interactions energy: -377.225 where: short stacking energy: -167.177 Base-Backbone interact. energy: 0.443 local terms energy: -193.634561 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 0.042 (S_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: 12 Temperature: 1.100000 Total energy: -489.040955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.040955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.353064 (E_RNA) where: Base-Base interactions energy: -296.914 where: short stacking energy: -130.900 Base-Backbone interact. energy: 2.634 local terms energy: -200.072768 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -472.297433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.297433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.359557 (E_RNA) where: Base-Base interactions energy: -263.368 where: short stacking energy: -119.330 Base-Backbone interact. energy: 2.446 local terms energy: -211.437648 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -26.712 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -432.176175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.176175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.640125 (E_RNA) where: Base-Base interactions energy: -239.700 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.714 local terms energy: -192.226126 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -434.441719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.441719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.863050 (E_RNA) where: Base-Base interactions energy: -260.701 where: short stacking energy: -121.404 Base-Backbone interact. energy: -0.033 local terms energy: -174.129067 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -370.372763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.372763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.517765 (E_RNA) where: Base-Base interactions energy: -213.303 where: short stacking energy: -98.861 Base-Backbone interact. energy: 2.620 local terms energy: -160.834379 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -304.369697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.369697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.741741 (E_RNA) where: Base-Base interactions energy: -157.177 where: short stacking energy: -70.991 Base-Backbone interact. energy: 1.020 local terms energy: -150.584359 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -7.763 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -663.731720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.731720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.383583 (E_RNA) where: Base-Base interactions energy: -448.916 where: short stacking energy: -192.104 Base-Backbone interact. energy: -0.417 local terms energy: -215.050398 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -642.161586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.161586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.302201 (E_RNA) where: Base-Base interactions energy: -420.752 where: short stacking energy: -196.434 Base-Backbone interact. energy: -0.886 local terms energy: -220.664124 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -600.950235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.950235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.588198 (E_RNA) where: Base-Base interactions energy: -359.852 where: short stacking energy: -189.923 Base-Backbone interact. energy: -2.889 local terms energy: -238.847903 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -519.541414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.541414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.508085 (E_RNA) where: Base-Base interactions energy: -333.946 where: short stacking energy: -162.109 Base-Backbone interact. energy: -1.114 local terms energy: -188.448234 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -570.682781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.682781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.133235 (E_RNA) where: Base-Base interactions energy: -365.235 where: short stacking energy: -161.800 Base-Backbone interact. energy: 0.725 local terms energy: -206.623306 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -504.227770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.227770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.477524 (E_RNA) where: Base-Base interactions energy: -300.837 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.685 local terms energy: -202.955791 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -441.705817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.705817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.343183 (E_RNA) where: Base-Base interactions energy: -260.027 where: short stacking energy: -135.747 Base-Backbone interact. energy: -1.506 local terms energy: -180.810683 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -418.877318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.877318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.296247 (E_RNA) where: Base-Base interactions energy: -232.695 where: short stacking energy: -124.073 Base-Backbone interact. energy: 0.317 local terms energy: -186.918596 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -366.467843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.467843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.119519 (E_RNA) where: Base-Base interactions energy: -195.427 where: short stacking energy: -109.070 Base-Backbone interact. energy: -0.470 local terms energy: -171.222717 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -20.984 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -290.963512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.963512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.552997 (E_RNA) where: Base-Base interactions energy: -162.182 where: short stacking energy: -76.706 Base-Backbone interact. energy: -0.733 local terms energy: -132.638245 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -0.065 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -648.087446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.087446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.336351 (E_RNA) where: Base-Base interactions energy: -421.536 where: short stacking energy: -207.110 Base-Backbone interact. energy: -0.280 local terms energy: -226.520299 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -654.772026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.772026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.180676 (E_RNA) where: Base-Base interactions energy: -425.869 where: short stacking energy: -176.832 Base-Backbone interact. energy: 0.973 local terms energy: -230.284284 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -579.848085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.848085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.652926 (E_RNA) where: Base-Base interactions energy: -356.824 where: short stacking energy: -201.632 Base-Backbone interact. energy: -0.657 local terms energy: -228.171943 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -55.048 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -541.275795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.275795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.301817 (E_RNA) where: Base-Base interactions energy: -351.701 where: short stacking energy: -152.164 Base-Backbone interact. energy: -0.741 local terms energy: -188.859876 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -27.577 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -563.840343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.840343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.159673 (E_RNA) where: Base-Base interactions energy: -353.468 where: short stacking energy: -152.674 Base-Backbone interact. energy: 0.653 local terms energy: -211.344062 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.319 (S_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: 14 Temperature: 1.150000 Total energy: -544.742636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.742636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.520894 (E_RNA) where: Base-Base interactions energy: -353.032 where: short stacking energy: -141.062 Base-Backbone interact. energy: -1.271 local terms energy: -191.217358 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 0.778 (S_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: 14 Temperature: 1.200000 Total energy: -454.883530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.883530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.044248 (E_RNA) where: Base-Base interactions energy: -277.886 where: short stacking energy: -140.290 Base-Backbone interact. energy: -0.102 local terms energy: -177.055875 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. 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: -390.753909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.753909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.527277 (E_RNA) where: Base-Base interactions energy: -215.481 where: short stacking energy: -98.683 Base-Backbone interact. energy: -1.032 local terms energy: -175.013935 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 0.773 (S_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: 14 Temperature: 1.300000 Total energy: -365.285032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.285032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.300286 (E_RNA) where: Base-Base interactions energy: -212.913 where: short stacking energy: -99.461 Base-Backbone interact. energy: 2.286 local terms energy: -154.673733 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -15.394 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -354.255046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.255046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.840687 (E_RNA) where: Base-Base interactions energy: -192.983 where: short stacking energy: -97.369 Base-Backbone interact. energy: -0.543 local terms energy: -161.314715 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -670.342360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.342360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.438571 (E_RNA) where: Base-Base interactions energy: -434.470 where: short stacking energy: -211.568 Base-Backbone interact. energy: -2.057 local terms energy: -233.911563 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -60.245 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -661.003107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.003107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.129442 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -184.138 Base-Backbone interact. energy: -2.525 local terms energy: -229.741828 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -579.680580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.680580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.167167 (E_RNA) where: Base-Base interactions energy: -355.238 where: short stacking energy: -198.619 Base-Backbone interact. energy: -0.816 local terms energy: -228.112447 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -56.910 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -579.770694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.770694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.304358 (E_RNA) where: Base-Base interactions energy: -356.078 where: short stacking energy: -170.210 Base-Backbone interact. energy: -1.661 local terms energy: -222.564786 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -531.629576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.629576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.705292 (E_RNA) where: Base-Base interactions energy: -332.204 where: short stacking energy: -159.238 Base-Backbone interact. energy: 1.732 local terms energy: -201.233130 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -532.705008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.705008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.729987 (E_RNA) where: Base-Base interactions energy: -326.496 where: short stacking energy: -152.791 Base-Backbone interact. energy: 4.169 local terms energy: -211.403547 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 1.025 (S_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: 15 Temperature: 1.200000 Total energy: -473.103361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.103361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.876092 (E_RNA) where: Base-Base interactions energy: -275.621 where: short stacking energy: -140.483 Base-Backbone interact. energy: 5.578 local terms energy: -203.833065 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. 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: -413.080403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.080403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.139762 (E_RNA) where: Base-Base interactions energy: -256.295 where: short stacking energy: -126.863 Base-Backbone interact. energy: 1.213 local terms energy: -158.058127 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.059 (S_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: 15 Temperature: 1.300000 Total energy: -372.038301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.038301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.811866 (E_RNA) where: Base-Base interactions energy: -208.769 where: short stacking energy: -99.848 Base-Backbone interact. energy: 1.846 local terms energy: -165.889347 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -350.907627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.907627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.219936 (E_RNA) where: Base-Base interactions energy: -218.625 where: short stacking energy: -95.664 Base-Backbone interact. energy: 0.134 local terms energy: -132.729604 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -686.779168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.779168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.003382 (E_RNA) where: Base-Base interactions energy: -447.654 where: short stacking energy: -196.238 Base-Backbone interact. energy: 2.291 local terms energy: -241.640727 where: bonds (distance) C4'-P energy: -52.841 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -642.636363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.636363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.449891 (E_RNA) where: Base-Base interactions energy: -408.315 where: short stacking energy: -201.174 Base-Backbone interact. energy: -0.355 local terms energy: -234.779654 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -58.642 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -605.107670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.107670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.122016 (E_RNA) where: Base-Base interactions energy: -399.801 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.966 local terms energy: -204.355279 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -565.941640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.941640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.131226 (E_RNA) where: Base-Base interactions energy: -343.774 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.675 local terms energy: -228.681843 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -57.952 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -549.163339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.163339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.607533 (E_RNA) where: Base-Base interactions energy: -348.917 where: short stacking energy: -157.865 Base-Backbone interact. energy: 0.290 local terms energy: -200.980032 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -531.431287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.431287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.192985 (E_RNA) where: Base-Base interactions energy: -321.320 where: short stacking energy: -151.687 Base-Backbone interact. energy: -0.960 local terms energy: -209.912886 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 0.762 (S_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: 16 Temperature: 1.200000 Total energy: -476.438353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.438353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.741086 (E_RNA) where: Base-Base interactions energy: -294.045 where: short stacking energy: -129.449 Base-Backbone interact. energy: 4.632 local terms energy: -187.327492 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. 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: -411.278560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.278560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.920908 (E_RNA) where: Base-Base interactions energy: -225.582 where: short stacking energy: -111.078 Base-Backbone interact. energy: -1.293 local terms energy: -185.046039 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -374.815561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.815561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.040648 (E_RNA) where: Base-Base interactions energy: -208.047 where: short stacking energy: -97.933 Base-Backbone interact. energy: -0.738 local terms energy: -166.255041 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 0.225 (S_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: 16 Temperature: 1.350000 Total energy: -370.567110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.567110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.266328 (E_RNA) where: Base-Base interactions energy: -216.889 where: short stacking energy: -108.571 Base-Backbone interact. energy: -0.954 local terms energy: -153.422950 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -703.153931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.153931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.303128 (E_RNA) where: Base-Base interactions energy: -453.981 where: short stacking energy: -222.782 Base-Backbone interact. energy: -0.915 local terms energy: -248.406669 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -56.973 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -678.904816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.904816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.134473 (E_RNA) where: Base-Base interactions energy: -449.857 where: short stacking energy: -177.473 Base-Backbone interact. energy: -0.613 local terms energy: -228.663955 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -631.490511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.490511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.619986 (E_RNA) where: Base-Base interactions energy: -404.170 where: short stacking energy: -181.684 Base-Backbone interact. energy: -2.443 local terms energy: -225.007064 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -532.800688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.800688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.816082 (E_RNA) where: Base-Base interactions energy: -334.505 where: short stacking energy: -149.406 Base-Backbone interact. energy: 0.681 local terms energy: -206.992447 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 8.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -530.594413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.594413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.764238 (E_RNA) where: Base-Base interactions energy: -333.963 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.821 local terms energy: -195.980036 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -487.376630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.376630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.878251 (E_RNA) where: Base-Base interactions energy: -303.699 where: short stacking energy: -133.348 Base-Backbone interact. energy: 0.295 local terms energy: -184.473821 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 0.502 (S_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: 17 Temperature: 1.200000 Total energy: -492.329251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.329251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.821311 (E_RNA) where: Base-Base interactions energy: -300.685 where: short stacking energy: -138.386 Base-Backbone interact. energy: -0.528 local terms energy: -191.608724 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -431.229963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.229963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.150369 (E_RNA) where: Base-Base interactions energy: -245.025 where: short stacking energy: -132.177 Base-Backbone interact. energy: -1.910 local terms energy: -187.214715 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -31.670 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -382.387919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.387919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.303650 (E_RNA) where: Base-Base interactions energy: -213.637 where: short stacking energy: -106.581 Base-Backbone interact. energy: 1.964 local terms energy: -172.630629 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 1.916 (S_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: 17 Temperature: 1.350000 Total energy: -344.788144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.788144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.632371 (E_RNA) where: Base-Base interactions energy: -190.977 where: short stacking energy: -102.617 Base-Backbone interact. energy: 0.376 local terms energy: -155.031274 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -677.570159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.570159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.780815 (E_RNA) where: Base-Base interactions energy: -452.295 where: short stacking energy: -200.394 Base-Backbone interact. energy: -0.542 local terms energy: -224.943494 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -680.152288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.152288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.214698 (E_RNA) where: Base-Base interactions energy: -441.628 where: short stacking energy: -194.861 Base-Backbone interact. energy: -2.521 local terms energy: -236.065731 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -61.079 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -644.708178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.708178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.820639 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -193.837 Base-Backbone interact. energy: -2.369 local terms energy: -222.844784 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -526.440448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.440448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.252076 (E_RNA) where: Base-Base interactions energy: -335.137 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.636 local terms energy: -199.479063 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 8.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -519.344476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.344476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.595609 (E_RNA) where: Base-Base interactions energy: -311.424 where: short stacking energy: -174.047 Base-Backbone interact. energy: -1.005 local terms energy: -207.166711 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -554.925829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.925829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.004322 (E_RNA) where: Base-Base interactions energy: -368.117 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.519 local terms energy: -186.368124 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -442.356043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.356043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.007369 (E_RNA) where: Base-Base interactions energy: -261.506 where: short stacking energy: -122.098 Base-Backbone interact. energy: -1.128 local terms energy: -180.373496 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -502.440645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.440645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.820100 (E_RNA) where: Base-Base interactions energy: -324.791 where: short stacking energy: -142.241 Base-Backbone interact. energy: 7.473 local terms energy: -185.502507 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -386.744921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.744921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.588094 (E_RNA) where: Base-Base interactions energy: -219.100 where: short stacking energy: -98.272 Base-Backbone interact. energy: 2.046 local terms energy: -170.534002 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.843 (S_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: 18 Temperature: 1.350000 Total energy: -334.203603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.203603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.570841 (E_RNA) where: Base-Base interactions energy: -197.823 where: short stacking energy: -95.732 Base-Backbone interact. energy: -1.034 local terms energy: -135.713496 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -12.966 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -693.026879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.026879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.251753 (E_RNA) where: Base-Base interactions energy: -449.366 where: short stacking energy: -205.692 Base-Backbone interact. energy: 0.607 local terms energy: -244.493545 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -55.820 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -647.253614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.253614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.567432 (E_RNA) where: Base-Base interactions energy: -410.467 where: short stacking energy: -198.971 Base-Backbone interact. energy: 1.090 local terms energy: -238.190934 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -53.633 Dist. restrs. and SS energy: 0.314 (S_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: 19 Temperature: 1.000000 Total energy: -648.276421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.276421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.345326 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -189.696 Base-Backbone interact. energy: -0.662 local terms energy: -225.018130 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -534.824997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.824997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.345287 (E_RNA) where: Base-Base interactions energy: -309.716 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.329 local terms energy: -225.301105 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -55.246 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -487.451512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.451512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.192448 (E_RNA) where: Base-Base interactions energy: -296.577 where: short stacking energy: -153.858 Base-Backbone interact. energy: -2.238 local terms energy: -198.376607 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 9.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -559.316031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.316031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.589803 (E_RNA) where: Base-Base interactions energy: -350.729 where: short stacking energy: -149.789 Base-Backbone interact. energy: -1.181 local terms energy: -207.679826 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -434.617226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.617226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.730834 (E_RNA) where: Base-Base interactions energy: -256.951 where: short stacking energy: -126.967 Base-Backbone interact. energy: -0.395 local terms energy: -177.385076 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -495.483513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.483513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.947105 (E_RNA) where: Base-Base interactions energy: -330.072 where: short stacking energy: -143.648 Base-Backbone interact. energy: 3.164 local terms energy: -170.039005 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. 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: -379.593597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.593597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.061465 (E_RNA) where: Base-Base interactions energy: -206.015 where: short stacking energy: -96.031 Base-Backbone interact. energy: -1.097 local terms energy: -172.948865 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 0.468 (S_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: 19 Temperature: 1.350000 Total energy: -335.505115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.505115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.980872 (E_RNA) where: Base-Base interactions energy: -184.523 where: short stacking energy: -87.020 Base-Backbone interact. energy: -1.015 local terms energy: -150.442563 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -14.197 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -688.299481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.299481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.374172 (E_RNA) where: Base-Base interactions energy: -442.114 where: short stacking energy: -192.988 Base-Backbone interact. energy: -0.654 local terms energy: -245.606139 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -56.183 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -671.081037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.081037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.642383 (E_RNA) where: Base-Base interactions energy: -428.909 where: short stacking energy: -216.627 Base-Backbone interact. energy: -1.410 local terms energy: -241.322811 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -53.499 Dist. restrs. and SS energy: 0.561 (S_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: -636.562587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.562587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.709882 (E_RNA) where: Base-Base interactions energy: -405.901 where: short stacking energy: -185.666 Base-Backbone interact. energy: -1.190 local terms energy: -229.618370 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. 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: -562.510049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.510049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.008849 (E_RNA) where: Base-Base interactions energy: -343.890 where: short stacking energy: -188.684 Base-Backbone interact. energy: -1.269 local terms energy: -217.849673 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.499 (S_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: -566.263940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.263940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.657466 (E_RNA) where: Base-Base interactions energy: -355.976 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.158 local terms energy: -210.524166 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.394 (S_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: -448.187486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.187486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.399083 (E_RNA) where: Base-Base interactions energy: -253.815 where: short stacking energy: -126.070 Base-Backbone interact. energy: -2.178 local terms energy: -197.405420 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 5.212 (S_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: 20 Temperature: 1.200000 Total energy: -517.037080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.037080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.061166 (E_RNA) where: Base-Base interactions energy: -341.380 where: short stacking energy: -163.542 Base-Backbone interact. energy: 1.152 local terms energy: -177.833244 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -375.179656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.179656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.321487 (E_RNA) where: Base-Base interactions energy: -213.792 where: short stacking energy: -108.398 Base-Backbone interact. energy: -1.004 local terms energy: -160.524823 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -13.135 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -347.917702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.917702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.383115 (E_RNA) where: Base-Base interactions energy: -193.389 where: short stacking energy: -85.594 Base-Backbone interact. energy: 0.062 local terms energy: -155.055658 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -10.300 Dist. restrs. and SS energy: 0.465 (S_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: 20 Temperature: 1.350000 Total energy: -342.460709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.460709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.139886 (E_RNA) where: Base-Base interactions energy: -200.311 where: short stacking energy: -100.098 Base-Backbone interact. energy: -0.354 local terms energy: -142.475328 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -8.758 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -692.786434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.786434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.304286 (E_RNA) where: Base-Base interactions energy: -450.541 where: short stacking energy: -189.600 Base-Backbone interact. energy: -1.249 local terms energy: -241.514725 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -52.963 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -679.696995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.696995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.873123 (E_RNA) where: Base-Base interactions energy: -447.921 where: short stacking energy: -190.031 Base-Backbone interact. energy: -0.999 local terms energy: -230.954004 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -57.199 Dist. restrs. and SS energy: 0.176 (S_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: 21 Temperature: 1.000000 Total energy: -652.447962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.447962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.934828 (E_RNA) where: Base-Base interactions energy: -407.803 where: short stacking energy: -189.319 Base-Backbone interact. energy: -1.400 local terms energy: -243.732039 where: bonds (distance) C4'-P energy: -56.673 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -54.436 Dist. restrs. and SS energy: 0.487 (S_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: 21 Temperature: 1.050000 Total energy: -604.506839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.506839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.171123 (E_RNA) where: Base-Base interactions energy: -389.242 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.826 local terms energy: -215.102426 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -521.130444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.130444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.445108 (E_RNA) where: Base-Base interactions energy: -313.125 where: short stacking energy: -151.653 Base-Backbone interact. energy: -0.915 local terms energy: -207.405253 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.315 (S_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: 21 Temperature: 1.150000 Total energy: -530.493753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.493753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.595286 (E_RNA) where: Base-Base interactions energy: -344.449 where: short stacking energy: -130.562 Base-Backbone interact. energy: 1.046 local terms energy: -187.191913 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -432.825783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.825783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.475125 (E_RNA) where: Base-Base interactions energy: -256.074 where: short stacking energy: -142.114 Base-Backbone interact. energy: 0.563 local terms energy: -179.964572 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -389.004451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.004451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.229807 (E_RNA) where: Base-Base interactions energy: -237.464 where: short stacking energy: -136.765 Base-Backbone interact. energy: -2.228 local terms energy: -149.538071 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -332.015124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.015124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.017302 (E_RNA) where: Base-Base interactions energy: -190.691 where: short stacking energy: -93.032 Base-Backbone interact. energy: -1.263 local terms energy: -142.063598 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -1.419 Dist. restrs. and SS energy: 2.002 (S_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: 21 Temperature: 1.350000 Total energy: -365.388647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.388647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.516719 (E_RNA) where: Base-Base interactions energy: -210.722 where: short stacking energy: -89.121 Base-Backbone interact. energy: 0.243 local terms energy: -155.037347 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -14.348 Dist. restrs. and SS energy: 0.128 (S_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: -700.559509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.559509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.207404 (E_RNA) where: Base-Base interactions energy: -444.961 where: short stacking energy: -198.593 Base-Backbone interact. energy: -0.291 local terms energy: -255.955731 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -53.205 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -666.588220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.588220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.708481 (E_RNA) where: Base-Base interactions energy: -425.598 where: short stacking energy: -192.406 Base-Backbone interact. energy: -0.265 local terms energy: -240.845706 where: bonds (distance) C4'-P energy: -55.839 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -605.956035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.956035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.548106 (E_RNA) where: Base-Base interactions energy: -380.599 where: short stacking energy: -171.490 Base-Backbone interact. energy: -2.238 local terms energy: -223.710899 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 0.592 (S_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: 22 Temperature: 1.050000 Total energy: -612.682095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.682095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.882262 (E_RNA) where: Base-Base interactions energy: -386.926 where: short stacking energy: -176.965 Base-Backbone interact. energy: 1.647 local terms energy: -227.603459 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -582.315280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.315280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.398266 (E_RNA) where: Base-Base interactions energy: -381.844 where: short stacking energy: -162.412 Base-Backbone interact. energy: 1.516 local terms energy: -202.070139 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -519.905889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.905889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.271429 (E_RNA) where: Base-Base interactions energy: -318.447 where: short stacking energy: -161.004 Base-Backbone interact. energy: -1.990 local terms energy: -199.835202 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -445.800621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.800621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.989535 (E_RNA) where: Base-Base interactions energy: -254.589 where: short stacking energy: -117.573 Base-Backbone interact. energy: -0.896 local terms energy: -190.504415 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -386.118013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.118013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.563295 (E_RNA) where: Base-Base interactions energy: -208.628 where: short stacking energy: -115.392 Base-Backbone interact. energy: -0.819 local terms energy: -180.116077 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -375.507990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.507990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.846910 (E_RNA) where: Base-Base interactions energy: -199.262 where: short stacking energy: -102.366 Base-Backbone interact. energy: -0.298 local terms energy: -176.286150 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -304.736454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.736454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.339563 (E_RNA) where: Base-Base interactions energy: -166.188 where: short stacking energy: -85.097 Base-Backbone interact. energy: -1.607 local terms energy: -144.544622 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -6.766 Dist. restrs. and SS energy: 7.603 (S_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: -724.393874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.393874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.240759 (E_RNA) where: Base-Base interactions energy: -493.508 where: short stacking energy: -223.228 Base-Backbone interact. energy: -0.030 local terms energy: -231.703526 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -62.378 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -660.203334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.203334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.607800 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -196.803 Base-Backbone interact. energy: 0.146 local terms energy: -225.839250 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -606.743958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.743958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.572297 (E_RNA) where: Base-Base interactions energy: -373.531 where: short stacking energy: -177.607 Base-Backbone interact. energy: -0.886 local terms energy: -233.155540 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.828 (S_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: -644.331951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.331951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.893631 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -185.605 Base-Backbone interact. energy: 4.515 local terms energy: -221.570242 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: 0.562 (S_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: 23 Temperature: 1.100000 Total energy: -584.956425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.956425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.219935 (E_RNA) where: Base-Base interactions energy: -370.879 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.569 local terms energy: -213.771787 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -481.237458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.237458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.562386 (E_RNA) where: Base-Base interactions energy: -296.727 where: short stacking energy: -142.986 Base-Backbone interact. energy: -1.110 local terms energy: -183.724690 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -404.049470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.049470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.514630 (E_RNA) where: Base-Base interactions energy: -238.485 where: short stacking energy: -119.488 Base-Backbone interact. energy: -1.012 local terms energy: -165.018280 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -16.444 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -424.229514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.229514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.619701 (E_RNA) where: Base-Base interactions energy: -253.937 where: short stacking energy: -107.218 Base-Backbone interact. energy: 1.323 local terms energy: -172.005391 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -362.397884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.397884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.817336 (E_RNA) where: Base-Base interactions energy: -211.683 where: short stacking energy: -114.560 Base-Backbone interact. energy: -0.967 local terms energy: -152.168056 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -12.432 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -312.701501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.701501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.574815 (E_RNA) where: Base-Base interactions energy: -167.136 where: short stacking energy: -80.655 Base-Backbone interact. energy: -1.429 local terms energy: -152.009271 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -0.199 Dist. restrs. and SS energy: 7.873 (S_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: 24 Temperature: 0.900000 Total energy: -724.825698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.825698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.206647 (E_RNA) where: Base-Base interactions energy: -500.658 where: short stacking energy: -205.597 Base-Backbone interact. energy: -1.168 local terms energy: -223.380503 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -677.108051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.108051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.496952 (E_RNA) where: Base-Base interactions energy: -446.418 where: short stacking energy: -194.697 Base-Backbone interact. energy: 0.662 local terms energy: -231.740020 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -55.756 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -670.548449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.548449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.800006 (E_RNA) where: Base-Base interactions energy: -448.104 where: short stacking energy: -192.456 Base-Backbone interact. energy: -2.270 local terms energy: -220.426476 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -576.829169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.829169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.722037 (E_RNA) where: Base-Base interactions energy: -353.395 where: short stacking energy: -171.185 Base-Backbone interact. energy: -0.282 local terms energy: -224.045218 where: bonds (distance) C4'-P energy: -55.898 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 0.893 (S_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: 24 Temperature: 1.100000 Total energy: -576.276122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.276122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.510893 (E_RNA) where: Base-Base interactions energy: -382.770 where: short stacking energy: -161.543 Base-Backbone interact. energy: 0.527 local terms energy: -194.268593 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -493.344010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.344010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.629039 (E_RNA) where: Base-Base interactions energy: -296.557 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.846 local terms energy: -196.225789 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -407.896562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.896562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.198143 (E_RNA) where: Base-Base interactions energy: -232.167 where: short stacking energy: -110.912 Base-Backbone interact. energy: -0.648 local terms energy: -175.382940 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -406.497561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.497561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.486308 (E_RNA) where: Base-Base interactions energy: -233.186 where: short stacking energy: -123.510 Base-Backbone interact. energy: -0.077 local terms energy: -175.222399 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -360.890867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.890867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.195708 (E_RNA) where: Base-Base interactions energy: -202.336 where: short stacking energy: -96.010 Base-Backbone interact. energy: 1.076 local terms energy: -160.935802 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -366.880998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.880998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.429462 (E_RNA) where: Base-Base interactions energy: -207.978 where: short stacking energy: -89.564 Base-Backbone interact. energy: 0.876 local terms energy: -160.327387 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -6.935 Dist. restrs. and SS energy: 0.548 (S_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: 25 Temperature: 0.900000 Total energy: -739.190418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.190418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.585060 (E_RNA) where: Base-Base interactions energy: -487.961 where: short stacking energy: -220.410 Base-Backbone interact. energy: -1.912 local terms energy: -249.711931 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -728.695993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.695993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.184173 (E_RNA) where: Base-Base interactions energy: -489.585 where: short stacking energy: -201.202 Base-Backbone interact. energy: -0.462 local terms energy: -239.137891 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -57.972 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -645.225872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.225872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.690198 (E_RNA) where: Base-Base interactions energy: -424.293 where: short stacking energy: -184.693 Base-Backbone interact. energy: -3.067 local terms energy: -218.330191 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.464 (S_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: 25 Temperature: 1.050000 Total energy: -603.846594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.846594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.970516 (E_RNA) where: Base-Base interactions energy: -406.443 where: short stacking energy: -163.074 Base-Backbone interact. energy: 0.836 local terms energy: -198.364015 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 0.124 (S_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: 25 Temperature: 1.100000 Total energy: -586.045324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.045324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.314408 (E_RNA) where: Base-Base interactions energy: -372.933 where: short stacking energy: -160.125 Base-Backbone interact. energy: 1.664 local terms energy: -215.045931 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -472.789260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.789260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.821991 (E_RNA) where: Base-Base interactions energy: -277.926 where: short stacking energy: -138.515 Base-Backbone interact. energy: -1.581 local terms energy: -193.315963 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -380.621711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.621711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.521494 (E_RNA) where: Base-Base interactions energy: -206.611 where: short stacking energy: -100.986 Base-Backbone interact. energy: -0.708 local terms energy: -174.202255 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -14.462 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -428.026797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.026797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.152392 (E_RNA) where: Base-Base interactions energy: -260.440 where: short stacking energy: -124.917 Base-Backbone interact. energy: -1.203 local terms energy: -167.509869 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -357.130691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.130691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.754480 (E_RNA) where: Base-Base interactions energy: -192.682 where: short stacking energy: -89.702 Base-Backbone interact. energy: -0.500 local terms energy: -164.572348 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -353.057680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.057680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.672077 (E_RNA) where: Base-Base interactions energy: -185.802 where: short stacking energy: -82.220 Base-Backbone interact. energy: -0.569 local terms energy: -167.301124 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 0.614 (S_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: 26 Temperature: 0.900000 Total energy: -739.161678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.161678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.263919 (E_RNA) where: Base-Base interactions energy: -488.531 where: short stacking energy: -230.614 Base-Backbone interact. energy: -0.056 local terms energy: -250.677004 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -62.006 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -727.639642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.639642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.142432 (E_RNA) where: Base-Base interactions energy: -478.874 where: short stacking energy: -228.619 Base-Backbone interact. energy: 2.250 local terms energy: -251.518398 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -650.780244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.780244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.278818 (E_RNA) where: Base-Base interactions energy: -432.583 where: short stacking energy: -187.064 Base-Backbone interact. energy: 6.776 local terms energy: -225.471769 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.499 (S_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: 26 Temperature: 1.050000 Total energy: -611.301018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.301018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.378064 (E_RNA) where: Base-Base interactions energy: -392.731 where: short stacking energy: -179.742 Base-Backbone interact. energy: 0.085 local terms energy: -218.732716 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.077 (S_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: 26 Temperature: 1.100000 Total energy: -566.682015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.682015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.320589 (E_RNA) where: Base-Base interactions energy: -361.739 where: short stacking energy: -171.582 Base-Backbone interact. energy: 0.221 local terms energy: -205.803190 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -473.902633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.902633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.190797 (E_RNA) where: Base-Base interactions energy: -278.817 where: short stacking energy: -134.854 Base-Backbone interact. energy: 2.827 local terms energy: -198.201022 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -457.334762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.334762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.723479 (E_RNA) where: Base-Base interactions energy: -273.534 where: short stacking energy: -124.811 Base-Backbone interact. energy: -1.787 local terms energy: -182.402170 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -388.801876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.801876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.235870 (E_RNA) where: Base-Base interactions energy: -223.955 where: short stacking energy: -92.011 Base-Backbone interact. energy: 0.146 local terms energy: -165.426581 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -17.948 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -396.121441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.121441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.273495 (E_RNA) where: Base-Base interactions energy: -224.291 where: short stacking energy: -101.354 Base-Backbone interact. energy: 0.097 local terms energy: -172.079560 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -52.588 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -358.081557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.081557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.371369 (E_RNA) where: Base-Base interactions energy: -204.228 where: short stacking energy: -100.477 Base-Backbone interact. energy: -1.543 local terms energy: -152.600653 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -13.081 Dist. restrs. and SS energy: 0.290 (S_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: 27 Temperature: 0.900000 Total energy: -733.603342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.603342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.685073 (E_RNA) where: Base-Base interactions energy: -478.382 where: short stacking energy: -217.658 Base-Backbone interact. energy: -1.241 local terms energy: -254.061708 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -58.462 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -65.443 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -686.275495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.275495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.449717 (E_RNA) where: Base-Base interactions energy: -447.443 where: short stacking energy: -186.729 Base-Backbone interact. energy: -0.806 local terms energy: -238.200425 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -53.872 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -668.823728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.823728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.019270 (E_RNA) where: Base-Base interactions energy: -456.507 where: short stacking energy: -200.831 Base-Backbone interact. energy: -0.672 local terms energy: -211.840380 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.196 (S_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: 27 Temperature: 1.050000 Total energy: -633.076458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.076458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.931587 (E_RNA) where: Base-Base interactions energy: -410.643 where: short stacking energy: -182.802 Base-Backbone interact. energy: -0.751 local terms energy: -222.537655 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -53.454 Dist. restrs. and SS energy: 0.855 (S_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: 27 Temperature: 1.100000 Total energy: -552.801640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.801640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.618723 (E_RNA) where: Base-Base interactions energy: -359.488 where: short stacking energy: -155.148 Base-Backbone interact. energy: 2.119 local terms energy: -196.249545 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -530.019526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.019526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.041783 (E_RNA) where: Base-Base interactions energy: -346.133 where: short stacking energy: -159.493 Base-Backbone interact. energy: 0.566 local terms energy: -184.474874 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. 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: -466.579964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.579964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.070707 (E_RNA) where: Base-Base interactions energy: -275.010 where: short stacking energy: -123.042 Base-Backbone interact. energy: -0.797 local terms energy: -191.263181 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -396.610523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.610523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.983294 (E_RNA) where: Base-Base interactions energy: -223.031 where: short stacking energy: -107.038 Base-Backbone interact. energy: -0.464 local terms energy: -173.488435 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -388.796400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.796400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.063462 (E_RNA) where: Base-Base interactions energy: -225.293 where: short stacking energy: -99.989 Base-Backbone interact. energy: -3.035 local terms energy: -160.736123 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -26.206 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -307.196404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.196404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.784024 (E_RNA) where: Base-Base interactions energy: -162.749 where: short stacking energy: -93.768 Base-Backbone interact. energy: -0.087 local terms energy: -148.948077 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 4.588 (S_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: 28 Temperature: 0.900000 Total energy: -705.498008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.498008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.621710 (E_RNA) where: Base-Base interactions energy: -467.115 where: short stacking energy: -201.930 Base-Backbone interact. energy: -1.030 local terms energy: -237.476672 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -58.184 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -54.069 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -704.463506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.463506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.308095 (E_RNA) where: Base-Base interactions energy: -459.575 where: short stacking energy: -197.869 Base-Backbone interact. energy: -1.087 local terms energy: -244.645713 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.845 (S_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: 28 Temperature: 1.000000 Total energy: -667.665516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.665516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.955461 (E_RNA) where: Base-Base interactions energy: -454.913 where: short stacking energy: -204.830 Base-Backbone interact. energy: 1.072 local terms energy: -214.114497 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -53.358 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -621.735851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.735851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.039090 (E_RNA) where: Base-Base interactions energy: -416.936 where: short stacking energy: -158.142 Base-Backbone interact. energy: 2.156 local terms energy: -207.259635 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. 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: -564.026635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.026635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.445916 (E_RNA) where: Base-Base interactions energy: -345.706 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.894 local terms energy: -217.845573 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.419 (S_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: 28 Temperature: 1.150000 Total energy: -556.506329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.506329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.743879 (E_RNA) where: Base-Base interactions energy: -359.629 where: short stacking energy: -160.319 Base-Backbone interact. energy: 1.668 local terms energy: -198.781945 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. 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: -462.492023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.492023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.238414 (E_RNA) where: Base-Base interactions energy: -277.539 where: short stacking energy: -151.415 Base-Backbone interact. energy: -1.090 local terms energy: -186.608762 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -387.350262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.350262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.834740 (E_RNA) where: Base-Base interactions energy: -226.913 where: short stacking energy: -119.481 Base-Backbone interact. energy: -2.858 local terms energy: -159.063668 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -389.862727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.862727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.130493 (E_RNA) where: Base-Base interactions energy: -221.765 where: short stacking energy: -103.464 Base-Backbone interact. energy: -0.368 local terms energy: -167.997223 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -16.149 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -335.235833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.235833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.109951 (E_RNA) where: Base-Base interactions energy: -176.861 where: short stacking energy: -88.012 Base-Backbone interact. energy: 1.315 local terms energy: -162.564473 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -14.947 Dist. restrs. and SS energy: 2.874 (S_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: 29 Temperature: 0.900000 Total energy: -708.381698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.381698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.445986 (E_RNA) where: Base-Base interactions energy: -463.601 where: short stacking energy: -215.544 Base-Backbone interact. energy: -1.196 local terms energy: -243.649061 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -54.531 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -684.660368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.660368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.241470 (E_RNA) where: Base-Base interactions energy: -457.727 where: short stacking energy: -195.060 Base-Backbone interact. energy: -3.280 local terms energy: -224.234892 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.581 (S_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: 29 Temperature: 1.000000 Total energy: -663.735717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.735717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.833616 (E_RNA) where: Base-Base interactions energy: -446.026 where: short stacking energy: -186.987 Base-Backbone interact. energy: 0.038 local terms energy: -217.845177 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -674.303568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.303568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.539461 (E_RNA) where: Base-Base interactions energy: -451.039 where: short stacking energy: -196.209 Base-Backbone interact. energy: -1.783 local terms energy: -221.718064 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. 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: -575.795489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.795489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.001331 (E_RNA) where: Base-Base interactions energy: -366.538 where: short stacking energy: -151.730 Base-Backbone interact. energy: -1.307 local terms energy: -208.156599 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.206 (S_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: 29 Temperature: 1.150000 Total energy: -576.411401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.411401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.256876 (E_RNA) where: Base-Base interactions energy: -378.078 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.338 local terms energy: -198.841193 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. 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: -484.661307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.661307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.346063 (E_RNA) where: Base-Base interactions energy: -288.185 where: short stacking energy: -136.782 Base-Backbone interact. energy: -0.365 local terms energy: -196.796088 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -403.171085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.171085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.620989 (E_RNA) where: Base-Base interactions energy: -239.610 where: short stacking energy: -121.118 Base-Backbone interact. energy: 0.128 local terms energy: -164.138679 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -375.880363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.880363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.196086 (E_RNA) where: Base-Base interactions energy: -240.754 where: short stacking energy: -117.284 Base-Backbone interact. energy: 1.615 local terms energy: -137.057095 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -315.879002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.879002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.384614 (E_RNA) where: Base-Base interactions energy: -158.443 where: short stacking energy: -85.034 Base-Backbone interact. energy: 0.790 local terms energy: -160.731297 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -8.604 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -727.945183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.945183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.111149 (E_RNA) where: Base-Base interactions energy: -483.246 where: short stacking energy: -225.206 Base-Backbone interact. energy: -1.324 local terms energy: -243.541077 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -60.248 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -688.942370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.942370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.733744 (E_RNA) where: Base-Base interactions energy: -461.942 where: short stacking energy: -181.526 Base-Backbone interact. energy: 0.030 local terms energy: -227.821890 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.791 (S_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: 30 Temperature: 1.000000 Total energy: -651.023738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.023738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.071686 (E_RNA) where: Base-Base interactions energy: -413.950 where: short stacking energy: -177.104 Base-Backbone interact. energy: 0.251 local terms energy: -237.373331 where: bonds (distance) C4'-P energy: -53.921 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -642.532823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.532823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.443539 (E_RNA) where: Base-Base interactions energy: -432.870 where: short stacking energy: -180.767 Base-Backbone interact. energy: -2.610 local terms energy: -207.963259 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. 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: -588.339260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.339260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.873336 (E_RNA) where: Base-Base interactions energy: -374.955 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.085 local terms energy: -213.832806 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 0.534 (S_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: 30 Temperature: 1.150000 Total energy: -535.213746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.213746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.467723 (E_RNA) where: Base-Base interactions energy: -348.998 where: short stacking energy: -154.420 Base-Backbone interact. energy: -0.059 local terms energy: -186.410800 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. 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: -470.541857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.541857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.675253 (E_RNA) where: Base-Base interactions energy: -260.492 where: short stacking energy: -127.869 Base-Backbone interact. energy: -0.489 local terms energy: -209.693733 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -409.160378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.160378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.347019 (E_RNA) where: Base-Base interactions energy: -233.083 where: short stacking energy: -106.525 Base-Backbone interact. energy: 1.609 local terms energy: -177.873336 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.187 (S_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: 30 Temperature: 1.300000 Total energy: -349.504415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.504415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.203005 (E_RNA) where: Base-Base interactions energy: -192.239 where: short stacking energy: -113.736 Base-Backbone interact. energy: 1.262 local terms energy: -162.225628 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -336.741024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.741024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.474160 (E_RNA) where: Base-Base interactions energy: -183.878 where: short stacking energy: -118.211 Base-Backbone interact. energy: -0.733 local terms energy: -155.863418 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -730.449797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.449797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.514394 (E_RNA) where: Base-Base interactions energy: -491.062 where: short stacking energy: -223.261 Base-Backbone interact. energy: -2.528 local terms energy: -236.925091 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -57.086 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -688.356764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.356764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.130046 (E_RNA) where: Base-Base interactions energy: -463.837 where: short stacking energy: -198.335 Base-Backbone interact. energy: 3.116 local terms energy: -228.408562 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -55.764 Dist. restrs. and SS energy: 0.773 (S_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: 31 Temperature: 1.000000 Total energy: -670.256195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.256195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.325821 (E_RNA) where: Base-Base interactions energy: -445.701 where: short stacking energy: -184.411 Base-Backbone interact. energy: -3.722 local terms energy: -220.902526 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -668.582800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.582800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.687386 (E_RNA) where: Base-Base interactions energy: -454.390 where: short stacking energy: -176.299 Base-Backbone interact. energy: -1.619 local terms energy: -212.677993 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. 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: -602.787234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.787234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.576230 (E_RNA) where: Base-Base interactions energy: -392.603 where: short stacking energy: -178.669 Base-Backbone interact. energy: -2.478 local terms energy: -208.494641 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.789 (S_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: 31 Temperature: 1.150000 Total energy: -556.238836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.238836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.512599 (E_RNA) where: Base-Base interactions energy: -383.212 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.733 local terms energy: -172.566959 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -454.559430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.559430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.418895 (E_RNA) where: Base-Base interactions energy: -273.851 where: short stacking energy: -138.923 Base-Backbone interact. energy: -0.306 local terms energy: -181.262180 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -404.348032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.348032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.352869 (E_RNA) where: Base-Base interactions energy: -235.117 where: short stacking energy: -114.161 Base-Backbone interact. energy: -0.303 local terms energy: -169.932647 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 1.005 (S_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: 31 Temperature: 1.300000 Total energy: -339.556562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.556562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.158024 (E_RNA) where: Base-Base interactions energy: -166.727 where: short stacking energy: -96.845 Base-Backbone interact. energy: -1.555 local terms energy: -175.876263 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -332.947099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.947099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.881476 (E_RNA) where: Base-Base interactions energy: -190.999 where: short stacking energy: -82.510 Base-Backbone interact. energy: -0.160 local terms energy: -142.722356 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -6.670 Dist. restrs. and SS energy: 0.934 (S_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: -729.268721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.268721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.478009 (E_RNA) where: Base-Base interactions energy: -477.052 where: short stacking energy: -204.500 Base-Backbone interact. energy: -0.501 local terms energy: -251.924152 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -61.507 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -705.378374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.378374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.656165 (E_RNA) where: Base-Base interactions energy: -481.833 where: short stacking energy: -203.667 Base-Backbone interact. energy: -0.862 local terms energy: -222.960789 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -690.159640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.159640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.206952 (E_RNA) where: Base-Base interactions energy: -461.483 where: short stacking energy: -196.514 Base-Backbone interact. energy: -0.338 local terms energy: -228.386114 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: 0.047 (S_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: 32 Temperature: 1.050000 Total energy: -668.365417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.365417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.802139 (E_RNA) where: Base-Base interactions energy: -460.146 where: short stacking energy: -200.441 Base-Backbone interact. energy: -1.193 local terms energy: -207.462699 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -54.279 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -569.101642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.101642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.186210 (E_RNA) where: Base-Base interactions energy: -373.620 where: short stacking energy: -151.261 Base-Backbone interact. energy: 0.327 local terms energy: -196.893387 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -589.295322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.295322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.499962 (E_RNA) where: Base-Base interactions energy: -381.329 where: short stacking energy: -164.829 Base-Backbone interact. energy: -3.845 local terms energy: -204.325141 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -436.146764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.146764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.888732 (E_RNA) where: Base-Base interactions energy: -246.971 where: short stacking energy: -121.315 Base-Backbone interact. energy: -1.305 local terms energy: -188.613019 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -434.736682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.736682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.689356 (E_RNA) where: Base-Base interactions energy: -238.367 where: short stacking energy: -112.710 Base-Backbone interact. energy: -1.265 local terms energy: -196.057421 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -27.126 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -366.699674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.699674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.733419 (E_RNA) where: Base-Base interactions energy: -198.790 where: short stacking energy: -108.389 Base-Backbone interact. energy: -0.518 local terms energy: -169.425244 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -17.450 Dist. restrs. and SS energy: 2.034 (S_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: 32 Temperature: 1.350000 Total energy: -303.164056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.164056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.720506 (E_RNA) where: Base-Base interactions energy: -160.287 where: short stacking energy: -81.382 Base-Backbone interact. energy: -0.712 local terms energy: -144.721386 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 2.556 (S_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: -706.838864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.838864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.949358 (E_RNA) where: Base-Base interactions energy: -463.552 where: short stacking energy: -205.546 Base-Backbone interact. energy: 0.730 local terms energy: -244.127538 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -56.682 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -691.937740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.937740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.291107 (E_RNA) where: Base-Base interactions energy: -458.880 where: short stacking energy: -202.914 Base-Backbone interact. energy: -1.636 local terms energy: -231.775684 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 0.353 (S_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: 33 Temperature: 1.000000 Total energy: -709.921753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.921753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.488962 (E_RNA) where: Base-Base interactions energy: -473.501 where: short stacking energy: -207.162 Base-Backbone interact. energy: -4.466 local terms energy: -232.522378 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -60.620 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -679.960579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.960579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.361201 (E_RNA) where: Base-Base interactions energy: -435.777 where: short stacking energy: -200.575 Base-Backbone interact. energy: -1.935 local terms energy: -242.650100 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -55.023 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -569.582914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.582914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.804583 (E_RNA) where: Base-Base interactions energy: -369.791 where: short stacking energy: -170.983 Base-Backbone interact. energy: 2.134 local terms energy: -202.147772 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -577.490167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.490167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.650723 (E_RNA) where: Base-Base interactions energy: -396.178 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.658 local terms energy: -180.814041 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -476.081435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.081435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.997278 (E_RNA) where: Base-Base interactions energy: -297.184 where: short stacking energy: -140.888 Base-Backbone interact. energy: -0.630 local terms energy: -179.183688 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. 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: -421.038460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.038460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.388129 (E_RNA) where: Base-Base interactions energy: -250.348 where: short stacking energy: -127.665 Base-Backbone interact. energy: 3.216 local terms energy: -174.256847 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -423.864702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.864702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.223356 (E_RNA) where: Base-Base interactions energy: -257.951 where: short stacking energy: -125.182 Base-Backbone interact. energy: -1.195 local terms energy: -166.077457 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 1.359 (S_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: 33 Temperature: 1.350000 Total energy: -325.180632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.180632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.213705 (E_RNA) where: Base-Base interactions energy: -174.990 where: short stacking energy: -93.063 Base-Backbone interact. energy: -0.655 local terms energy: -151.569111 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -721.095577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.095577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.291165 (E_RNA) where: Base-Base interactions energy: -478.237 where: short stacking energy: -205.924 Base-Backbone interact. energy: -2.071 local terms energy: -240.983226 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. 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: -690.089846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.089846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.166535 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -196.999 Base-Backbone interact. energy: -2.068 local terms energy: -247.885518 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -64.241 Dist. restrs. and SS energy: 0.077 (S_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: 34 Temperature: 1.000000 Total energy: -701.283837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.283837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.799997 (E_RNA) where: Base-Base interactions energy: -470.166 where: short stacking energy: -207.306 Base-Backbone interact. energy: -2.788 local terms energy: -228.845235 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.516 (S_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: 34 Temperature: 1.050000 Total energy: -642.205256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.205256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.309801 (E_RNA) where: Base-Base interactions energy: -412.084 where: short stacking energy: -187.054 Base-Backbone interact. energy: -2.762 local terms energy: -227.463879 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -564.324456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.324456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.341175 (E_RNA) where: Base-Base interactions energy: -357.927 where: short stacking energy: -147.856 Base-Backbone interact. energy: -0.536 local terms energy: -205.878394 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -562.485151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.485151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.578140 (E_RNA) where: Base-Base interactions energy: -349.372 where: short stacking energy: -151.124 Base-Backbone interact. energy: -0.943 local terms energy: -212.263325 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -450.657643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.657643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.078361 (E_RNA) where: Base-Base interactions energy: -277.713 where: short stacking energy: -117.002 Base-Backbone interact. energy: -1.264 local terms energy: -172.100759 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -429.747396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.747396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.189704 (E_RNA) where: Base-Base interactions energy: -232.008 where: short stacking energy: -110.784 Base-Backbone interact. energy: 0.106 local terms energy: -198.287874 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. 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: -404.013442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.013442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.368320 (E_RNA) where: Base-Base interactions energy: -238.152 where: short stacking energy: -113.488 Base-Backbone interact. energy: -0.466 local terms energy: -165.750316 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -328.589762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.589762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.295117 (E_RNA) where: Base-Base interactions energy: -195.425 where: short stacking energy: -82.608 Base-Backbone interact. energy: -2.541 local terms energy: -131.329025 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -738.350772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.350772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.459841 (E_RNA) where: Base-Base interactions energy: -499.116 where: short stacking energy: -221.272 Base-Backbone interact. energy: -2.628 local terms energy: -236.715439 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -57.798 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -712.467270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.467270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.755553 (E_RNA) where: Base-Base interactions energy: -487.708 where: short stacking energy: -204.665 Base-Backbone interact. energy: -1.651 local terms energy: -224.396567 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -652.018651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.018651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.310637 (E_RNA) where: Base-Base interactions energy: -417.930 where: short stacking energy: -196.978 Base-Backbone interact. energy: 1.153 local terms energy: -235.533650 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -53.385 Dist. restrs. and SS energy: 0.292 (S_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: 35 Temperature: 1.050000 Total energy: -642.900120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.900120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.073291 (E_RNA) where: Base-Base interactions energy: -425.346 where: short stacking energy: -188.384 Base-Backbone interact. energy: 0.782 local terms energy: -218.509478 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -582.624709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.624709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.861548 (E_RNA) where: Base-Base interactions energy: -363.828 where: short stacking energy: -168.209 Base-Backbone interact. energy: 1.257 local terms energy: -220.290100 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -563.636702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.636702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.232369 (E_RNA) where: Base-Base interactions energy: -369.728 where: short stacking energy: -172.376 Base-Backbone interact. energy: -1.714 local terms energy: -192.789495 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. 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: -492.771613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.771613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.815544 (E_RNA) where: Base-Base interactions energy: -299.970 where: short stacking energy: -137.659 Base-Backbone interact. energy: -1.323 local terms energy: -192.521654 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -420.561565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.561565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.154412 (E_RNA) where: Base-Base interactions energy: -263.252 where: short stacking energy: -113.462 Base-Backbone interact. energy: -1.821 local terms energy: -156.081855 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. 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: -427.921425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.921425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.854741 (E_RNA) where: Base-Base interactions energy: -254.191 where: short stacking energy: -129.025 Base-Backbone interact. energy: -2.538 local terms energy: -172.125140 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -341.092493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.092493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.841317 (E_RNA) where: Base-Base interactions energy: -188.267 where: short stacking energy: -89.630 Base-Backbone interact. energy: 0.936 local terms energy: -154.510433 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -740.274631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.274631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.749795 (E_RNA) where: Base-Base interactions energy: -500.007 where: short stacking energy: -214.941 Base-Backbone interact. energy: -1.153 local terms energy: -239.589506 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -58.567 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -736.388494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.388494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.975669 (E_RNA) where: Base-Base interactions energy: -513.324 where: short stacking energy: -209.198 Base-Backbone interact. energy: -1.172 local terms energy: -222.479083 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -697.363013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.363013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.515169 (E_RNA) where: Base-Base interactions energy: -449.363 where: short stacking energy: -196.490 Base-Backbone interact. energy: 0.002 local terms energy: -248.154790 where: bonds (distance) C4'-P energy: -54.611 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -64.325 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -643.856681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.856681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.422575 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -192.271 Base-Backbone interact. energy: -2.570 local terms energy: -207.413219 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -561.611967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.611967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.421496 (E_RNA) where: Base-Base interactions energy: -371.155 where: short stacking energy: -161.500 Base-Backbone interact. energy: 2.623 local terms energy: -193.889907 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -527.276923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.276923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.614937 (E_RNA) where: Base-Base interactions energy: -341.877 where: short stacking energy: -160.248 Base-Backbone interact. energy: -1.844 local terms energy: -183.894432 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. 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: -519.680508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.680508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.273955 (E_RNA) where: Base-Base interactions energy: -326.926 where: short stacking energy: -138.392 Base-Backbone interact. energy: 0.442 local terms energy: -193.790741 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -458.095221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.095221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.151919 (E_RNA) where: Base-Base interactions energy: -286.376 where: short stacking energy: -118.338 Base-Backbone interact. energy: -0.764 local terms energy: -172.012010 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -23.181 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -369.627170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.627170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.081617 (E_RNA) where: Base-Base interactions energy: -201.898 where: short stacking energy: -103.567 Base-Backbone interact. energy: -0.055 local terms energy: -168.128220 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -385.964774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.964774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.739070 (E_RNA) where: Base-Base interactions energy: -222.558 where: short stacking energy: -97.273 Base-Backbone interact. energy: 2.703 local terms energy: -167.884041 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -729.933481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.933481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.057278 (E_RNA) where: Base-Base interactions energy: -483.951 where: short stacking energy: -203.362 Base-Backbone interact. energy: -2.439 local terms energy: -243.666903 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -55.971 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -743.420097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.420097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.454511 (E_RNA) where: Base-Base interactions energy: -521.275 where: short stacking energy: -207.652 Base-Backbone interact. energy: 0.194 local terms energy: -223.373705 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 1.034 (S_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: -732.585470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.585470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.222033 (E_RNA) where: Base-Base interactions energy: -479.861 where: short stacking energy: -208.639 Base-Backbone interact. energy: -1.480 local terms energy: -251.880857 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -61.250 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -61.613 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -650.130446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.130446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.398487 (E_RNA) where: Base-Base interactions energy: -425.036 where: short stacking energy: -177.503 Base-Backbone interact. energy: -1.918 local terms energy: -223.444906 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -591.430809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.430809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.716226 (E_RNA) where: Base-Base interactions energy: -384.748 where: short stacking energy: -177.614 Base-Backbone interact. energy: 2.874 local terms energy: -209.842693 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -543.410157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.410157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.109449 (E_RNA) where: Base-Base interactions energy: -362.429 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.123 local terms energy: -181.557443 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -499.220608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.220608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.194449 (E_RNA) where: Base-Base interactions energy: -330.282 where: short stacking energy: -122.595 Base-Backbone interact. energy: -0.459 local terms energy: -169.453405 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -434.193153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.193153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.730065 (E_RNA) where: Base-Base interactions energy: -273.868 where: short stacking energy: -133.674 Base-Backbone interact. energy: 2.232 local terms energy: -163.093528 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 0.537 (S_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: -355.511660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.511660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.628012 (E_RNA) where: Base-Base interactions energy: -193.397 where: short stacking energy: -93.950 Base-Backbone interact. energy: 0.181 local terms energy: -163.411727 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -343.785612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.785612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.676972 (E_RNA) where: Base-Base interactions energy: -209.502 where: short stacking energy: -90.260 Base-Backbone interact. energy: -1.333 local terms energy: -133.842451 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -762.669377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.669377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.757850 (E_RNA) where: Base-Base interactions energy: -514.512 where: short stacking energy: -216.463 Base-Backbone interact. energy: -1.372 local terms energy: -247.873978 where: bonds (distance) C4'-P energy: -57.144 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -706.895554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.895554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.583847 (E_RNA) where: Base-Base interactions energy: -482.877 where: short stacking energy: -202.996 Base-Backbone interact. energy: -2.011 local terms energy: -222.695906 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.688 (S_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: -708.474087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.474087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.115358 (E_RNA) where: Base-Base interactions energy: -481.688 where: short stacking energy: -204.755 Base-Backbone interact. energy: 0.257 local terms energy: -227.684342 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -53.361 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -648.570631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.570631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.076678 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -183.950 Base-Backbone interact. energy: -0.841 local terms energy: -219.718223 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -583.537017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.537017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.592114 (E_RNA) where: Base-Base interactions energy: -385.851 where: short stacking energy: -178.305 Base-Backbone interact. energy: 0.342 local terms energy: -198.083812 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -530.116297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.116297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.357157 (E_RNA) where: Base-Base interactions energy: -328.907 where: short stacking energy: -161.341 Base-Backbone interact. energy: 1.984 local terms energy: -204.434447 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -55.055 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -526.078933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.078933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.480448 (E_RNA) where: Base-Base interactions energy: -348.528 where: short stacking energy: -144.445 Base-Backbone interact. energy: 0.067 local terms energy: -178.018838 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -451.455807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.455807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.241936 (E_RNA) where: Base-Base interactions energy: -272.453 where: short stacking energy: -119.353 Base-Backbone interact. energy: -0.388 local terms energy: -179.401468 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -364.724299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.724299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.111919 (E_RNA) where: Base-Base interactions energy: -217.885 where: short stacking energy: -99.637 Base-Backbone interact. energy: -0.241 local terms energy: -147.986228 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -312.512545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.512545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.349005 (E_RNA) where: Base-Base interactions energy: -178.697 where: short stacking energy: -89.237 Base-Backbone interact. energy: -0.788 local terms energy: -134.863993 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -2.497 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -767.547288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.547288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.712485 (E_RNA) where: Base-Base interactions energy: -531.967 where: short stacking energy: -212.189 Base-Backbone interact. energy: 0.436 local terms energy: -236.181442 where: bonds (distance) C4'-P energy: -53.219 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -745.488421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.488421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.843625 (E_RNA) where: Base-Base interactions energy: -490.428 where: short stacking energy: -218.456 Base-Backbone interact. energy: -1.601 local terms energy: -253.814099 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -70.991 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -678.983617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.983617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.113362 (E_RNA) where: Base-Base interactions energy: -458.511 where: short stacking energy: -205.497 Base-Backbone interact. energy: -0.844 local terms energy: -219.758248 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -61.391 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -649.206127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.206127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.519676 (E_RNA) where: Base-Base interactions energy: -435.315 where: short stacking energy: -199.783 Base-Backbone interact. energy: -1.003 local terms energy: -213.200945 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -588.184029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.184029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.463640 (E_RNA) where: Base-Base interactions energy: -370.597 where: short stacking energy: -167.507 Base-Backbone interact. energy: 0.543 local terms energy: -218.408987 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -565.465555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.465555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.976009 (E_RNA) where: Base-Base interactions energy: -377.198 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.717 local terms energy: -188.061279 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 0.510 (S_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: 39 Temperature: 1.200000 Total energy: -525.218770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.218770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.655814 (E_RNA) where: Base-Base interactions energy: -322.502 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.396 local terms energy: -202.758520 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -460.744846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.744846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.522154 (E_RNA) where: Base-Base interactions energy: -279.487 where: short stacking energy: -143.085 Base-Backbone interact. energy: -0.413 local terms energy: -181.622439 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. 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: -366.306874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.306874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.196260 (E_RNA) where: Base-Base interactions energy: -224.975 where: short stacking energy: -123.638 Base-Backbone interact. energy: -1.666 local terms energy: -140.555508 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -326.002570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.002570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.739617 (E_RNA) where: Base-Base interactions energy: -178.547 where: short stacking energy: -90.003 Base-Backbone interact. energy: -1.170 local terms energy: -149.022177 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -767.168166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.168166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.693229 (E_RNA) where: Base-Base interactions energy: -529.766 where: short stacking energy: -226.462 Base-Backbone interact. energy: -2.532 local terms energy: -236.394911 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -55.433 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -766.131296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.131296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.165392 (E_RNA) where: Base-Base interactions energy: -518.895 where: short stacking energy: -225.643 Base-Backbone interact. energy: -0.889 local terms energy: -246.381340 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -65.510 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -667.073694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.073694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.647435 (E_RNA) where: Base-Base interactions energy: -456.722 where: short stacking energy: -184.015 Base-Backbone interact. energy: 0.181 local terms energy: -211.106583 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -665.748355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.748355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.522971 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -198.290 Base-Backbone interact. energy: -1.262 local terms energy: -232.621531 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -59.302 Dist. restrs. and SS energy: 0.775 (S_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: 40 Temperature: 1.100000 Total energy: -572.595306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.595306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.759176 (E_RNA) where: Base-Base interactions energy: -383.068 where: short stacking energy: -148.193 Base-Backbone interact. energy: -1.632 local terms energy: -188.059273 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.164 (S_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: 40 Temperature: 1.150000 Total energy: -573.045785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.045785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.834876 (E_RNA) where: Base-Base interactions energy: -381.382 where: short stacking energy: -163.308 Base-Backbone interact. energy: 3.777 local terms energy: -196.229897 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -474.185395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.185395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.186440 (E_RNA) where: Base-Base interactions energy: -292.897 where: short stacking energy: -134.142 Base-Backbone interact. energy: 0.136 local terms energy: -182.425445 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -494.123276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.123276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.009865 (E_RNA) where: Base-Base interactions energy: -307.936 where: short stacking energy: -138.401 Base-Backbone interact. energy: -1.174 local terms energy: -185.900594 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. 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: -372.396375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.396375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.975037 (E_RNA) where: Base-Base interactions energy: -216.762 where: short stacking energy: -93.972 Base-Backbone interact. energy: -0.895 local terms energy: -155.317732 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -10.991 Dist. restrs. and SS energy: 0.579 (S_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: 40 Temperature: 1.350000 Total energy: -309.683624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.683624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.594432 (E_RNA) where: Base-Base interactions energy: -178.025 where: short stacking energy: -80.033 Base-Backbone interact. energy: 0.344 local terms energy: -133.913027 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -10.677 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -783.979594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.979594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.022496 (E_RNA) where: Base-Base interactions energy: -534.826 where: short stacking energy: -227.198 Base-Backbone interact. energy: -0.665 local terms energy: -248.530903 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -56.387 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -57.144 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. 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: -769.807514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.807514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.917157 (E_RNA) where: Base-Base interactions energy: -509.887 where: short stacking energy: -223.036 Base-Backbone interact. energy: -0.886 local terms energy: -259.144181 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -68.101 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -659.158046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.158046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.526827 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -188.763 Base-Backbone interact. energy: -0.027 local terms energy: -224.174240 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -615.841892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.841892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.066189 (E_RNA) where: Base-Base interactions energy: -393.595 where: short stacking energy: -177.920 Base-Backbone interact. energy: -0.945 local terms energy: -221.526313 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.224 (S_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: 41 Temperature: 1.100000 Total energy: -568.978564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.978564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.264671 (E_RNA) where: Base-Base interactions energy: -371.402 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.982 local terms energy: -196.880143 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.286 (S_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: 41 Temperature: 1.150000 Total energy: -576.541100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.541100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.859665 (E_RNA) where: Base-Base interactions energy: -359.490 where: short stacking energy: -151.581 Base-Backbone interact. energy: -0.138 local terms energy: -217.231285 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -423.112990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.112990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.821754 (E_RNA) where: Base-Base interactions energy: -268.213 where: short stacking energy: -115.318 Base-Backbone interact. energy: 2.136 local terms energy: -157.744784 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -485.194381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.194381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.477714 (E_RNA) where: Base-Base interactions energy: -308.844 where: short stacking energy: -134.566 Base-Backbone interact. energy: -0.535 local terms energy: -176.098430 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. 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: -363.467853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.467853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.701744 (E_RNA) where: Base-Base interactions energy: -205.939 where: short stacking energy: -91.576 Base-Backbone interact. energy: 0.956 local terms energy: -158.718970 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -13.112 Dist. restrs. and SS energy: 0.234 (S_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: 41 Temperature: 1.350000 Total energy: -360.218120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.218120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.639652 (E_RNA) where: Base-Base interactions energy: -195.063 where: short stacking energy: -96.474 Base-Backbone interact. energy: 0.223 local terms energy: -165.799695 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -774.395445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.395445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.693841 (E_RNA) where: Base-Base interactions energy: -539.465 where: short stacking energy: -229.373 Base-Backbone interact. energy: -1.441 local terms energy: -233.788012 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -57.361 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. 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: -752.730574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.730574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.781956 (E_RNA) where: Base-Base interactions energy: -502.107 where: short stacking energy: -206.303 Base-Backbone interact. energy: -1.920 local terms energy: -248.754448 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -64.509 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -666.354095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.354095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.092777 (E_RNA) where: Base-Base interactions energy: -437.062 where: short stacking energy: -170.235 Base-Backbone interact. energy: -1.724 local terms energy: -228.307255 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -607.183622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.183622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.280941 (E_RNA) where: Base-Base interactions energy: -396.023 where: short stacking energy: -168.030 Base-Backbone interact. energy: -0.750 local terms energy: -210.508151 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -612.769810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.769810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.134352 (E_RNA) where: Base-Base interactions energy: -388.028 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.568 local terms energy: -224.539015 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -517.044813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.044813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.260637 (E_RNA) where: Base-Base interactions energy: -310.774 where: short stacking energy: -144.980 Base-Backbone interact. energy: 0.229 local terms energy: -206.715169 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 0.216 (S_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: 42 Temperature: 1.200000 Total energy: -484.564154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.564154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.777455 (E_RNA) where: Base-Base interactions energy: -302.731 where: short stacking energy: -122.422 Base-Backbone interact. energy: -1.779 local terms energy: -180.267760 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -419.051357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.051357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.187004 (E_RNA) where: Base-Base interactions energy: -245.238 where: short stacking energy: -111.012 Base-Backbone interact. energy: -0.182 local terms energy: -173.767454 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 0.136 (S_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: 42 Temperature: 1.300000 Total energy: -368.911281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.911281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.972311 (E_RNA) where: Base-Base interactions energy: -219.749 where: short stacking energy: -109.516 Base-Backbone interact. energy: -0.594 local terms energy: -148.629145 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. 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: -335.702401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.702401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.167583 (E_RNA) where: Base-Base interactions energy: -191.289 where: short stacking energy: -89.295 Base-Backbone interact. energy: -1.328 local terms energy: -143.550685 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -766.967405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.967405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.167291 (E_RNA) where: Base-Base interactions energy: -523.177 where: short stacking energy: -218.917 Base-Backbone interact. energy: -0.605 local terms energy: -243.385922 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -55.999 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -759.233668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.233668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.692530 (E_RNA) where: Base-Base interactions energy: -510.734 where: short stacking energy: -236.402 Base-Backbone interact. energy: -1.750 local terms energy: -247.207711 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -73.731 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -681.887126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.887126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.396237 (E_RNA) where: Base-Base interactions energy: -451.824 where: short stacking energy: -191.852 Base-Backbone interact. energy: -0.411 local terms energy: -230.161261 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.509 (S_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: 43 Temperature: 1.050000 Total energy: -655.213064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.213064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.468181 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -206.581 Base-Backbone interact. energy: -0.492 local terms energy: -228.649034 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -53.409 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -593.660651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.660651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.789514 (E_RNA) where: Base-Base interactions energy: -390.723 where: short stacking energy: -174.046 Base-Backbone interact. energy: 2.143 local terms energy: -205.209443 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -536.741744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.741744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.032986 (E_RNA) where: Base-Base interactions energy: -335.060 where: short stacking energy: -150.622 Base-Backbone interact. energy: -0.728 local terms energy: -201.244759 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -492.935102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.935102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.638891 (E_RNA) where: Base-Base interactions energy: -306.649 where: short stacking energy: -129.028 Base-Backbone interact. energy: -0.631 local terms energy: -186.358948 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -378.457781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.457781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.915820 (E_RNA) where: Base-Base interactions energy: -207.875 where: short stacking energy: -107.064 Base-Backbone interact. energy: -1.739 local terms energy: -169.301310 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -15.317 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -431.118191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.118191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.514378 (E_RNA) where: Base-Base interactions energy: -254.994 where: short stacking energy: -110.295 Base-Backbone interact. energy: -1.804 local terms energy: -174.716186 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. 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: -306.201685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.201685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.591470 (E_RNA) where: Base-Base interactions energy: -163.214 where: short stacking energy: -82.869 Base-Backbone interact. energy: -0.799 local terms energy: -145.577753 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -772.979491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.979491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.304530 (E_RNA) where: Base-Base interactions energy: -531.150 where: short stacking energy: -220.969 Base-Backbone interact. energy: -1.372 local terms energy: -240.783368 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -58.859 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -759.535034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.535034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.957373 (E_RNA) where: Base-Base interactions energy: -504.506 where: short stacking energy: -235.703 Base-Backbone interact. energy: -0.301 local terms energy: -256.150292 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -66.436 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -687.170330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.170330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.419365 (E_RNA) where: Base-Base interactions energy: -460.275 where: short stacking energy: -188.254 Base-Backbone interact. energy: 1.158 local terms energy: -228.302546 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.249 (S_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: 44 Temperature: 1.050000 Total energy: -661.068608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.068608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.158511 (E_RNA) where: Base-Base interactions energy: -438.226 where: short stacking energy: -195.920 Base-Backbone interact. energy: 4.674 local terms energy: -227.606854 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -55.164 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -604.598195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.598195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.832345 (E_RNA) where: Base-Base interactions energy: -410.203 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.619 local terms energy: -194.010229 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -537.861146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.861146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.583360 (E_RNA) where: Base-Base interactions energy: -352.758 where: short stacking energy: -163.734 Base-Backbone interact. energy: -1.153 local terms energy: -184.672074 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -539.499814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.499814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.530779 (E_RNA) where: Base-Base interactions energy: -348.050 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.642 local terms energy: -190.839261 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -422.008421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.008421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.109849 (E_RNA) where: Base-Base interactions energy: -245.502 where: short stacking energy: -113.248 Base-Backbone interact. energy: 0.099 local terms energy: -176.706433 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -13.018 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -372.124674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.124674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.639658 (E_RNA) where: Base-Base interactions energy: -212.906 where: short stacking energy: -91.829 Base-Backbone interact. energy: 0.936 local terms energy: -161.669788 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -54.649 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. 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: -322.440358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.440358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.532007 (E_RNA) where: Base-Base interactions energy: -199.566 where: short stacking energy: -75.385 Base-Backbone interact. energy: 1.018 local terms energy: -126.983578 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -780.949789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.949789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.119623 (E_RNA) where: Base-Base interactions energy: -539.240 where: short stacking energy: -216.347 Base-Backbone interact. energy: -2.391 local terms energy: -239.488645 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -715.791644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.791644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.407273 (E_RNA) where: Base-Base interactions energy: -479.767 where: short stacking energy: -211.150 Base-Backbone interact. energy: -0.851 local terms energy: -235.789904 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -55.812 Dist. restrs. and SS energy: 0.616 (S_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: 45 Temperature: 1.000000 Total energy: -734.196312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.196312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.236913 (E_RNA) where: Base-Base interactions energy: -489.756 where: short stacking energy: -211.960 Base-Backbone interact. energy: -2.593 local terms energy: -241.888409 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -63.243 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -634.327698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.327698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.441942 (E_RNA) where: Base-Base interactions energy: -414.492 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.798 local terms energy: -219.152550 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.114 (S_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: 45 Temperature: 1.100000 Total energy: -602.881171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.881171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.250009 (E_RNA) where: Base-Base interactions energy: -399.187 where: short stacking energy: -178.901 Base-Backbone interact. energy: 0.795 local terms energy: -204.857575 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -532.002028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.002028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.055899 (E_RNA) where: Base-Base interactions energy: -338.688 where: short stacking energy: -148.706 Base-Backbone interact. energy: -0.107 local terms energy: -193.261092 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -515.041284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.041284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.685063 (E_RNA) where: Base-Base interactions energy: -306.698 where: short stacking energy: -137.223 Base-Backbone interact. energy: -0.141 local terms energy: -208.845241 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -445.963193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.963193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.005153 (E_RNA) where: Base-Base interactions energy: -266.126 where: short stacking energy: -136.331 Base-Backbone interact. energy: -0.183 local terms energy: -179.696206 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -383.774597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.774597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.933238 (E_RNA) where: Base-Base interactions energy: -222.804 where: short stacking energy: -117.438 Base-Backbone interact. energy: -0.062 local terms energy: -161.066462 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -20.019 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. 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: -314.924524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.924524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.074266 (E_RNA) where: Base-Base interactions energy: -174.947 where: short stacking energy: -101.274 Base-Backbone interact. energy: 4.929 local terms energy: -147.056321 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -777.663964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.663964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.906289 (E_RNA) where: Base-Base interactions energy: -526.628 where: short stacking energy: -233.268 Base-Backbone interact. energy: -1.285 local terms energy: -249.992894 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -54.580 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -714.287034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.287034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.082056 (E_RNA) where: Base-Base interactions energy: -482.142 where: short stacking energy: -207.147 Base-Backbone interact. energy: -0.299 local terms energy: -232.640582 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: 0.795 (S_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: 46 Temperature: 1.000000 Total energy: -734.872726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.872726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.016507 (E_RNA) where: Base-Base interactions energy: -493.193 where: short stacking energy: -219.968 Base-Backbone interact. energy: -1.536 local terms energy: -240.287606 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. 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: -630.746726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.746726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.830327 (E_RNA) where: Base-Base interactions energy: -428.023 where: short stacking energy: -177.962 Base-Backbone interact. energy: -1.045 local terms energy: -201.762419 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. 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: -568.976581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.976581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.543414 (E_RNA) where: Base-Base interactions energy: -356.964 where: short stacking energy: -160.007 Base-Backbone interact. energy: 0.187 local terms energy: -212.766155 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.567 (S_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: 46 Temperature: 1.150000 Total energy: -545.567811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.567811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.790588 (E_RNA) where: Base-Base interactions energy: -360.504 where: short stacking energy: -159.641 Base-Backbone interact. energy: 0.001 local terms energy: -185.287706 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -495.050701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.050701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.548753 (E_RNA) where: Base-Base interactions energy: -316.265 where: short stacking energy: -142.347 Base-Backbone interact. energy: 4.833 local terms energy: -184.116970 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -404.154724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.154724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.745502 (E_RNA) where: Base-Base interactions energy: -258.514 where: short stacking energy: -131.240 Base-Backbone interact. energy: 1.754 local terms energy: -147.985302 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -366.994818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.994818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.689296 (E_RNA) where: Base-Base interactions energy: -204.211 where: short stacking energy: -105.391 Base-Backbone interact. energy: 0.680 local terms energy: -164.158669 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -347.493993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.493993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.846195 (E_RNA) where: Base-Base interactions energy: -211.839 where: short stacking energy: -90.084 Base-Backbone interact. energy: 1.633 local terms energy: -137.640141 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -8.306 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -766.795905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.795905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.238964 (E_RNA) where: Base-Base interactions energy: -519.007 where: short stacking energy: -213.207 Base-Backbone interact. energy: -1.305 local terms energy: -246.926509 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. 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: -741.773996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.773996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.337366 (E_RNA) where: Base-Base interactions energy: -489.892 where: short stacking energy: -216.424 Base-Backbone interact. energy: -2.810 local terms energy: -249.636030 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -65.628 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. 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: -689.519726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.519726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.769048 (E_RNA) where: Base-Base interactions energy: -481.880 where: short stacking energy: -203.511 Base-Backbone interact. energy: -0.638 local terms energy: -207.251337 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. 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: -620.776756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.776756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.215092 (E_RNA) where: Base-Base interactions energy: -415.360 where: short stacking energy: -175.565 Base-Backbone interact. energy: -0.971 local terms energy: -204.884142 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. 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: -562.320230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.320230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.865716 (E_RNA) where: Base-Base interactions energy: -393.128 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.321 local terms energy: -169.417170 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -3.449 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.545 (S_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: 47 Temperature: 1.150000 Total energy: -515.547891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.547891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.638822 (E_RNA) where: Base-Base interactions energy: -307.200 where: short stacking energy: -135.187 Base-Backbone interact. energy: -2.208 local terms energy: -206.231058 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -510.278467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.278467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.432032 (E_RNA) where: Base-Base interactions energy: -321.663 where: short stacking energy: -136.338 Base-Backbone interact. energy: 1.084 local terms energy: -189.852376 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -387.368506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.368506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.095860 (E_RNA) where: Base-Base interactions energy: -227.131 where: short stacking energy: -113.121 Base-Backbone interact. energy: -0.766 local terms energy: -160.198982 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -397.732808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.732808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.090941 (E_RNA) where: Base-Base interactions energy: -212.456 where: short stacking energy: -97.262 Base-Backbone interact. energy: 3.920 local terms energy: -189.554379 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -325.182524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.182524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.063278 (E_RNA) where: Base-Base interactions energy: -171.154 where: short stacking energy: -89.553 Base-Backbone interact. energy: -1.705 local terms energy: -153.204292 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -777.863347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.863347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.167084 (E_RNA) where: Base-Base interactions energy: -530.676 where: short stacking energy: -220.525 Base-Backbone interact. energy: -3.508 local terms energy: -243.982831 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -53.576 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -757.007869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.007869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.428695 (E_RNA) where: Base-Base interactions energy: -504.035 where: short stacking energy: -234.586 Base-Backbone interact. energy: -1.843 local terms energy: -251.551040 where: bonds (distance) C4'-P energy: -53.055 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -68.358 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. 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: -717.575806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.575806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.045638 (E_RNA) where: Base-Base interactions energy: -477.059 where: short stacking energy: -200.418 Base-Backbone interact. energy: -0.867 local terms energy: -240.119848 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -53.227 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. 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: -642.543031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.543031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.602708 (E_RNA) where: Base-Base interactions energy: -428.476 where: short stacking energy: -178.610 Base-Backbone interact. energy: -0.570 local terms energy: -213.556144 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. 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: -577.431628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.431628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.981921 (E_RNA) where: Base-Base interactions energy: -366.832 where: short stacking energy: -171.083 Base-Backbone interact. energy: 0.966 local terms energy: -212.116001 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.550 (S_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: 48 Temperature: 1.150000 Total energy: -524.495215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.495215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.509101 (E_RNA) where: Base-Base interactions energy: -324.665 where: short stacking energy: -149.142 Base-Backbone interact. energy: 0.283 local terms energy: -201.127043 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -53.738 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -554.029269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.029269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.606359 (E_RNA) where: Base-Base interactions energy: -348.516 where: short stacking energy: -149.241 Base-Backbone interact. energy: 1.136 local terms energy: -207.225790 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -401.376458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.376458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.718962 (E_RNA) where: Base-Base interactions energy: -247.213 where: short stacking energy: -113.916 Base-Backbone interact. energy: -0.851 local terms energy: -153.654955 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -19.738 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -365.094339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.094339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.149248 (E_RNA) where: Base-Base interactions energy: -203.895 where: short stacking energy: -107.384 Base-Backbone interact. energy: -0.482 local terms energy: -161.772388 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -14.643 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -310.172483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.172483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.721431 (E_RNA) where: Base-Base interactions energy: -171.264 where: short stacking energy: -91.735 Base-Backbone interact. energy: 0.099 local terms energy: -144.556243 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -768.742595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.742595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.087251 (E_RNA) where: Base-Base interactions energy: -535.216 where: short stacking energy: -218.692 Base-Backbone interact. energy: -0.748 local terms energy: -233.123228 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -57.178 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -748.915416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.915416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.182454 (E_RNA) where: Base-Base interactions energy: -491.659 where: short stacking energy: -212.804 Base-Backbone interact. energy: -0.389 local terms energy: -257.134253 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -56.121 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -64.547 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. 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: -716.405214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.405214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.122714 (E_RNA) where: Base-Base interactions energy: -503.371 where: short stacking energy: -202.065 Base-Backbone interact. energy: -0.890 local terms energy: -212.861585 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -648.141936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.141936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.426970 (E_RNA) where: Base-Base interactions energy: -433.486 where: short stacking energy: -190.532 Base-Backbone interact. energy: 0.827 local terms energy: -215.768107 where: bonds (distance) C4'-P energy: -52.364 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -593.717495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.717495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.974790 (E_RNA) where: Base-Base interactions energy: -379.896 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.544 local terms energy: -213.534572 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.257 (S_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: 49 Temperature: 1.150000 Total energy: -561.395412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.395412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.471980 (E_RNA) where: Base-Base interactions energy: -352.485 where: short stacking energy: -160.100 Base-Backbone interact. energy: 3.059 local terms energy: -212.045514 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -527.777235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.777235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.032482 (E_RNA) where: Base-Base interactions energy: -348.920 where: short stacking energy: -145.834 Base-Backbone interact. energy: -0.143 local terms energy: -178.969867 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -366.740757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.740757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.188173 (E_RNA) where: Base-Base interactions energy: -202.690 where: short stacking energy: -110.866 Base-Backbone interact. energy: -0.919 local terms energy: -163.579021 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -11.778 Dist. restrs. and SS energy: 0.447 (S_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: 49 Temperature: 1.300000 Total energy: -394.283576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.283576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.743339 (E_RNA) where: Base-Base interactions energy: -229.351 where: short stacking energy: -91.142 Base-Backbone interact. energy: 2.321 local terms energy: -172.713655 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -323.531900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.531900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.778910 (E_RNA) where: Base-Base interactions energy: -187.259 where: short stacking energy: -81.906 Base-Backbone interact. energy: -2.546 local terms energy: -133.974392 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: 1.056 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -785.416988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.416988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.680164 (E_RNA) where: Base-Base interactions energy: -545.687 where: short stacking energy: -226.105 Base-Backbone interact. energy: -1.157 local terms energy: -238.835818 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -749.778637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.778637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.864660 (E_RNA) where: Base-Base interactions energy: -491.640 where: short stacking energy: -231.298 Base-Backbone interact. energy: -0.404 local terms energy: -258.820049 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -72.998 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. 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: -744.466202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.466202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.765566 (E_RNA) where: Base-Base interactions energy: -517.649 where: short stacking energy: -215.720 Base-Backbone interact. energy: -0.586 local terms energy: -226.530605 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -61.656 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -663.672292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.672292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.567012 (E_RNA) where: Base-Base interactions energy: -433.301 where: short stacking energy: -180.491 Base-Backbone interact. energy: 2.358 local terms energy: -233.624449 where: bonds (distance) C4'-P energy: -54.252 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -54.988 Dist. restrs. and SS energy: 0.895 (S_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: 50 Temperature: 1.100000 Total energy: -626.326131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.326131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.920713 (E_RNA) where: Base-Base interactions energy: -415.403 where: short stacking energy: -181.620 Base-Backbone interact. energy: 1.116 local terms energy: -212.633405 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -570.725389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.725389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.837486 (E_RNA) where: Base-Base interactions energy: -362.521 where: short stacking energy: -169.531 Base-Backbone interact. energy: -2.872 local terms energy: -207.444627 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -526.134844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.134844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.401508 (E_RNA) where: Base-Base interactions energy: -346.028 where: short stacking energy: -131.044 Base-Backbone interact. energy: 0.908 local terms energy: -181.281420 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -405.882867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.882867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.910735 (E_RNA) where: Base-Base interactions energy: -230.575 where: short stacking energy: -107.320 Base-Backbone interact. energy: 0.975 local terms energy: -176.310267 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -357.240983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.240983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.904350 (E_RNA) where: Base-Base interactions energy: -199.415 where: short stacking energy: -102.749 Base-Backbone interact. energy: 0.727 local terms energy: -159.216006 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 0.663 (S_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: 50 Temperature: 1.350000 Total energy: -321.544843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.544843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.690075 (E_RNA) where: Base-Base interactions energy: -197.985 where: short stacking energy: -105.134 Base-Backbone interact. energy: -0.684 local terms energy: -128.021354 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -789.420987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.420987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.474838 (E_RNA) where: Base-Base interactions energy: -537.777 where: short stacking energy: -222.122 Base-Backbone interact. energy: -0.671 local terms energy: -251.026519 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -752.284400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.284400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.555433 (E_RNA) where: Base-Base interactions energy: -503.341 where: short stacking energy: -214.770 Base-Backbone interact. energy: -0.697 local terms energy: -248.517694 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: 0.271 (S_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: 51 Temperature: 1.000000 Total energy: -716.307876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.307876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.949888 (E_RNA) where: Base-Base interactions energy: -466.184 where: short stacking energy: -222.200 Base-Backbone interact. energy: -3.469 local terms energy: -247.296451 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -65.071 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. 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: -654.759498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.759498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.206152 (E_RNA) where: Base-Base interactions energy: -424.592 where: short stacking energy: -183.120 Base-Backbone interact. energy: -3.265 local terms energy: -227.348676 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.447 (S_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: 51 Temperature: 1.100000 Total energy: -611.448036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.448036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.581343 (E_RNA) where: Base-Base interactions energy: -384.990 where: short stacking energy: -174.706 Base-Backbone interact. energy: 0.016 local terms energy: -226.607477 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -533.981455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.981455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.718435 (E_RNA) where: Base-Base interactions energy: -344.023 where: short stacking energy: -146.166 Base-Backbone interact. energy: -0.823 local terms energy: -189.871806 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.737 (S_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: 51 Temperature: 1.200000 Total energy: -506.871001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.871001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.756981 (E_RNA) where: Base-Base interactions energy: -324.475 where: short stacking energy: -144.567 Base-Backbone interact. energy: -1.507 local terms energy: -181.774100 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -385.985478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.985478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.255049 (E_RNA) where: Base-Base interactions energy: -216.914 where: short stacking energy: -112.868 Base-Backbone interact. energy: -1.454 local terms energy: -167.886872 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -19.234 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -408.009088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.009088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.642389 (E_RNA) where: Base-Base interactions energy: -240.153 where: short stacking energy: -113.304 Base-Backbone interact. energy: -0.864 local terms energy: -167.626004 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.633 (S_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: 51 Temperature: 1.350000 Total energy: -360.783975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.783975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.924547 (E_RNA) where: Base-Base interactions energy: -209.996 where: short stacking energy: -93.315 Base-Backbone interact. energy: 0.150 local terms energy: -151.078752 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -14.704 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -794.826723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.826723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.944127 (E_RNA) where: Base-Base interactions energy: -543.007 where: short stacking energy: -226.934 Base-Backbone interact. energy: 0.603 local terms energy: -252.539894 where: bonds (distance) C4'-P energy: -61.303 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -59.176 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -750.473841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.473841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.560694 (E_RNA) where: Base-Base interactions energy: -520.732 where: short stacking energy: -222.422 Base-Backbone interact. energy: -0.610 local terms energy: -229.218938 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -58.331 Dist. restrs. and SS energy: 0.087 (S_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: 52 Temperature: 1.000000 Total energy: -704.027309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.027309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.285264 (E_RNA) where: Base-Base interactions energy: -466.565 where: short stacking energy: -207.966 Base-Backbone interact. energy: -1.264 local terms energy: -236.456338 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -54.387 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -55.682 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. 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: -626.185373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.185373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.835350 (E_RNA) where: Base-Base interactions energy: -401.763 where: short stacking energy: -182.670 Base-Backbone interact. energy: -2.134 local terms energy: -222.938231 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.650 (S_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: 52 Temperature: 1.100000 Total energy: -585.071420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.071420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.822561 (E_RNA) where: Base-Base interactions energy: -388.475 where: short stacking energy: -177.532 Base-Backbone interact. energy: -1.213 local terms energy: -196.134918 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -527.940657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.940657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.079542 (E_RNA) where: Base-Base interactions energy: -341.490 where: short stacking energy: -145.120 Base-Backbone interact. energy: 0.428 local terms energy: -187.018107 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.139 (S_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: 52 Temperature: 1.200000 Total energy: -510.476315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.476315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.530047 (E_RNA) where: Base-Base interactions energy: -322.597 where: short stacking energy: -138.732 Base-Backbone interact. energy: -0.422 local terms energy: -191.510518 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. 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: -399.540905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.540905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.966026 (E_RNA) where: Base-Base interactions energy: -231.563 where: short stacking energy: -112.192 Base-Backbone interact. energy: -1.394 local terms energy: -167.009040 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -385.688087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.688087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.997914 (E_RNA) where: Base-Base interactions energy: -222.244 where: short stacking energy: -112.348 Base-Backbone interact. energy: -0.373 local terms energy: -163.381214 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.310 (S_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: 52 Temperature: 1.350000 Total energy: -312.172996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.172996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.507367 (E_RNA) where: Base-Base interactions energy: -166.933 where: short stacking energy: -90.471 Base-Backbone interact. energy: 0.246 local terms energy: -147.820077 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -803.202190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.202190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.397424 (E_RNA) where: Base-Base interactions energy: -551.406 where: short stacking energy: -226.583 Base-Backbone interact. energy: -0.703 local terms energy: -251.288415 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -63.942 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -748.989826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.989826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.499396 (E_RNA) where: Base-Base interactions energy: -503.545 where: short stacking energy: -200.184 Base-Backbone interact. energy: -2.189 local terms energy: -243.765828 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -58.465 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -707.092785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.092785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.541719 (E_RNA) where: Base-Base interactions energy: -466.300 where: short stacking energy: -209.111 Base-Backbone interact. energy: -0.827 local terms energy: -240.414095 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -53.467 Dist. restrs. and SS energy: 0.449 (S_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: 53 Temperature: 1.050000 Total energy: -608.174163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.174163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.093633 (E_RNA) where: Base-Base interactions energy: -394.444 where: short stacking energy: -169.642 Base-Backbone interact. energy: 1.483 local terms energy: -216.132540 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -599.675201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.675201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.379317 (E_RNA) where: Base-Base interactions energy: -390.818 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.229 local terms energy: -209.331759 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -564.495431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.495431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.864903 (E_RNA) where: Base-Base interactions energy: -369.507 where: short stacking energy: -176.273 Base-Backbone interact. energy: 0.070 local terms energy: -195.427958 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -524.309377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.309377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.820200 (E_RNA) where: Base-Base interactions energy: -331.039 where: short stacking energy: -138.907 Base-Backbone interact. energy: -0.573 local terms energy: -194.208507 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -428.527662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.527662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.996590 (E_RNA) where: Base-Base interactions energy: -260.068 where: short stacking energy: -111.126 Base-Backbone interact. energy: -1.344 local terms energy: -167.585155 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -367.930600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.930600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.501307 (E_RNA) where: Base-Base interactions energy: -197.816 where: short stacking energy: -95.184 Base-Backbone interact. energy: 2.581 local terms energy: -173.267055 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.571 (S_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: 53 Temperature: 1.350000 Total energy: -348.343421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.343421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.820340 (E_RNA) where: Base-Base interactions energy: -217.221 where: short stacking energy: -105.925 Base-Backbone interact. energy: -0.407 local terms energy: -131.192935 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -795.364262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.364262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.471581 (E_RNA) where: Base-Base interactions energy: -560.124 where: short stacking energy: -231.584 Base-Backbone interact. energy: -0.617 local terms energy: -234.731554 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -58.360 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -765.653024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.653024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.623647 (E_RNA) where: Base-Base interactions energy: -522.527 where: short stacking energy: -215.444 Base-Backbone interact. energy: -1.734 local terms energy: -242.363168 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -58.478 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -716.762832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.762832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.270761 (E_RNA) where: Base-Base interactions energy: -494.022 where: short stacking energy: -218.802 Base-Backbone interact. energy: 1.108 local terms energy: -224.356611 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -614.331768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.331768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.436071 (E_RNA) where: Base-Base interactions energy: -394.073 where: short stacking energy: -172.402 Base-Backbone interact. energy: -0.026 local terms energy: -220.337205 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. 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: -576.079069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.079069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.585608 (E_RNA) where: Base-Base interactions energy: -383.281 where: short stacking energy: -180.198 Base-Backbone interact. energy: -1.647 local terms energy: -191.657382 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -585.380008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.380008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.214492 (E_RNA) where: Base-Base interactions energy: -373.929 where: short stacking energy: -177.023 Base-Backbone interact. energy: -0.333 local terms energy: -214.952380 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -521.319760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.319760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.478884 (E_RNA) where: Base-Base interactions energy: -335.117 where: short stacking energy: -139.921 Base-Backbone interact. energy: -1.224 local terms energy: -185.138366 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -458.743000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.743000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.766104 (E_RNA) where: Base-Base interactions energy: -281.029 where: short stacking energy: -123.633 Base-Backbone interact. energy: -0.353 local terms energy: -177.383710 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -370.430466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.430466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.061006 (E_RNA) where: Base-Base interactions energy: -217.716 where: short stacking energy: -103.269 Base-Backbone interact. energy: -1.028 local terms energy: -152.316353 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -351.426474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.426474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.734974 (E_RNA) where: Base-Base interactions energy: -208.109 where: short stacking energy: -102.266 Base-Backbone interact. energy: 0.607 local terms energy: -144.233887 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -791.604849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.604849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.817190 (E_RNA) where: Base-Base interactions energy: -537.729 where: short stacking energy: -218.512 Base-Backbone interact. energy: 3.578 local terms energy: -257.666475 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -58.570 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -56.674 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -749.119155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.119155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.233667 (E_RNA) where: Base-Base interactions energy: -524.477 where: short stacking energy: -211.438 Base-Backbone interact. energy: -1.277 local terms energy: -223.479017 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 0.115 (S_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: 55 Temperature: 1.000000 Total energy: -734.856089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.856089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.401756 (E_RNA) where: Base-Base interactions energy: -488.548 where: short stacking energy: -218.794 Base-Backbone interact. energy: -2.435 local terms energy: -244.418426 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -60.733 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -612.040776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.040776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.473846 (E_RNA) where: Base-Base interactions energy: -398.418 where: short stacking energy: -188.943 Base-Backbone interact. energy: -0.098 local terms energy: -213.958251 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. 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: -577.157311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.157311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.435373 (E_RNA) where: Base-Base interactions energy: -366.368 where: short stacking energy: -169.834 Base-Backbone interact. energy: 0.162 local terms energy: -211.229807 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -578.926337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.926337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.458039 (E_RNA) where: Base-Base interactions energy: -381.785 where: short stacking energy: -181.173 Base-Backbone interact. energy: -0.661 local terms energy: -199.012017 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -521.766064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.766064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.260475 (E_RNA) where: Base-Base interactions energy: -320.711 where: short stacking energy: -123.869 Base-Backbone interact. energy: -0.044 local terms energy: -201.505476 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -437.620589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.620589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.482291 (E_RNA) where: Base-Base interactions energy: -258.335 where: short stacking energy: -115.698 Base-Backbone interact. energy: -0.572 local terms energy: -179.575465 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -379.202353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.202353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.900797 (E_RNA) where: Base-Base interactions energy: -216.005 where: short stacking energy: -107.015 Base-Backbone interact. energy: -0.182 local terms energy: -164.713740 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -352.630967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.630967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.741246 (E_RNA) where: Base-Base interactions energy: -217.367 where: short stacking energy: -91.987 Base-Backbone interact. energy: 2.061 local terms energy: -137.435315 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -793.071815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.071815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.693038 (E_RNA) where: Base-Base interactions energy: -541.886 where: short stacking energy: -234.537 Base-Backbone interact. energy: -1.139 local terms energy: -250.667470 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -58.483 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -726.744620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.744620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.899615 (E_RNA) where: Base-Base interactions energy: -492.965 where: short stacking energy: -203.397 Base-Backbone interact. energy: 3.179 local terms energy: -237.112865 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.155 (S_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: 56 Temperature: 1.000000 Total energy: -733.801548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.801548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.873268 (E_RNA) where: Base-Base interactions energy: -483.984 where: short stacking energy: -218.178 Base-Backbone interact. energy: -4.348 local terms energy: -245.541287 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -65.806 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -630.104557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.104557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.406477 (E_RNA) where: Base-Base interactions energy: -416.499 where: short stacking energy: -187.797 Base-Backbone interact. energy: 0.328 local terms energy: -214.234704 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. 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: -572.638754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.638754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.430310 (E_RNA) where: Base-Base interactions energy: -379.398 where: short stacking energy: -166.710 Base-Backbone interact. energy: -1.418 local terms energy: -192.614903 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -542.109556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.109556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.796791 (E_RNA) where: Base-Base interactions energy: -343.782 where: short stacking energy: -154.716 Base-Backbone interact. energy: -2.067 local terms energy: -199.948117 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -502.228537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.228537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.525951 (E_RNA) where: Base-Base interactions energy: -331.634 where: short stacking energy: -130.211 Base-Backbone interact. energy: 2.188 local terms energy: -173.079724 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -28.108 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -427.767842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.767842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.531809 (E_RNA) where: Base-Base interactions energy: -245.020 where: short stacking energy: -120.300 Base-Backbone interact. energy: -2.272 local terms energy: -181.239133 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -372.942563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.942563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.573317 (E_RNA) where: Base-Base interactions energy: -225.986 where: short stacking energy: -118.273 Base-Backbone interact. energy: 0.870 local terms energy: -148.456905 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.631 (S_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: 56 Temperature: 1.350000 Total energy: -378.251412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.251412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.618347 (E_RNA) where: Base-Base interactions energy: -210.412 where: short stacking energy: -80.615 Base-Backbone interact. energy: -0.627 local terms energy: -167.578990 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -783.069030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.069030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.155621 (E_RNA) where: Base-Base interactions energy: -531.729 where: short stacking energy: -225.914 Base-Backbone interact. energy: -2.555 local terms energy: -248.871434 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -58.312 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -743.035168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.035168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.614790 (E_RNA) where: Base-Base interactions energy: -491.803 where: short stacking energy: -212.381 Base-Backbone interact. energy: 2.401 local terms energy: -254.213187 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -695.008838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.008838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.250573 (E_RNA) where: Base-Base interactions energy: -470.520 where: short stacking energy: -190.349 Base-Backbone interact. energy: -0.364 local terms energy: -224.365844 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -618.159297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.159297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.219569 (E_RNA) where: Base-Base interactions energy: -393.291 where: short stacking energy: -186.579 Base-Backbone interact. energy: 1.059 local terms energy: -225.987365 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. 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: -556.943099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.943099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.288940 (E_RNA) where: Base-Base interactions energy: -360.933 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.317 local terms energy: -196.038845 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -573.830611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.830611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.248549 (E_RNA) where: Base-Base interactions energy: -372.547 where: short stacking energy: -162.046 Base-Backbone interact. energy: -1.679 local terms energy: -204.021789 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -504.653133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.653133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.002550 (E_RNA) where: Base-Base interactions energy: -321.603 where: short stacking energy: -135.755 Base-Backbone interact. energy: -1.589 local terms energy: -184.810351 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -428.276663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.276663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.553691 (E_RNA) where: Base-Base interactions energy: -238.631 where: short stacking energy: -128.607 Base-Backbone interact. energy: -1.981 local terms energy: -187.941837 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -375.906281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.906281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.592687 (E_RNA) where: Base-Base interactions energy: -213.073 where: short stacking energy: -99.649 Base-Backbone interact. energy: -1.438 local terms energy: -162.081239 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -11.909 Dist. restrs. and SS energy: 0.686 (S_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: 57 Temperature: 1.350000 Total energy: -351.821270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.821270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.032337 (E_RNA) where: Base-Base interactions energy: -196.015 where: short stacking energy: -99.879 Base-Backbone interact. energy: 0.020 local terms energy: -156.037209 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -17.051 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -788.016680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.016680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.076984 (E_RNA) where: Base-Base interactions energy: -547.267 where: short stacking energy: -232.389 Base-Backbone interact. energy: -1.956 local terms energy: -238.853840 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -59.765 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -57.667 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -767.510901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.510901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.987660 (E_RNA) where: Base-Base interactions energy: -523.065 where: short stacking energy: -234.601 Base-Backbone interact. energy: -1.182 local terms energy: -243.740488 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -64.195 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -645.860179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.860179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.889254 (E_RNA) where: Base-Base interactions energy: -422.509 where: short stacking energy: -193.730 Base-Backbone interact. energy: 0.165 local terms energy: -223.545145 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -702.258132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.258132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.438412 (E_RNA) where: Base-Base interactions energy: -473.100 where: short stacking energy: -196.993 Base-Backbone interact. energy: -1.236 local terms energy: -228.102717 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -53.358 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -545.854518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.854518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.988257 (E_RNA) where: Base-Base interactions energy: -341.944 where: short stacking energy: -157.151 Base-Backbone interact. energy: -1.283 local terms energy: -202.760681 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -576.830528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.830528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.057637 (E_RNA) where: Base-Base interactions energy: -381.071 where: short stacking energy: -145.603 Base-Backbone interact. energy: -2.788 local terms energy: -195.198871 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -504.710284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.710284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.810906 (E_RNA) where: Base-Base interactions energy: -311.974 where: short stacking energy: -130.392 Base-Backbone interact. energy: 0.849 local terms energy: -194.686264 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -53.634 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -413.135800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.135800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.323052 (E_RNA) where: Base-Base interactions energy: -258.106 where: short stacking energy: -120.488 Base-Backbone interact. energy: -1.122 local terms energy: -154.095181 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.187 (S_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: 58 Temperature: 1.300000 Total energy: -390.929095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.929095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.048168 (E_RNA) where: Base-Base interactions energy: -219.402 where: short stacking energy: -99.628 Base-Backbone interact. energy: -0.664 local terms energy: -170.982171 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -362.884185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.884185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.298340 (E_RNA) where: Base-Base interactions energy: -203.921 where: short stacking energy: -89.720 Base-Backbone interact. energy: -1.159 local terms energy: -158.217539 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -792.146358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.146358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.478457 (E_RNA) where: Base-Base interactions energy: -547.374 where: short stacking energy: -223.209 Base-Backbone interact. energy: -2.131 local terms energy: -242.974281 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -58.359 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -772.496503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.496503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.700029 (E_RNA) where: Base-Base interactions energy: -511.604 where: short stacking energy: -235.370 Base-Backbone interact. energy: -1.202 local terms energy: -259.893808 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -54.489 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -66.838 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -667.992761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.992761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.195406 (E_RNA) where: Base-Base interactions energy: -443.622 where: short stacking energy: -184.508 Base-Backbone interact. energy: -0.365 local terms energy: -224.208495 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -669.625037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.625037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.049423 (E_RNA) where: Base-Base interactions energy: -450.315 where: short stacking energy: -196.357 Base-Backbone interact. energy: 0.497 local terms energy: -220.231574 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -548.534592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.534592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.566068 (E_RNA) where: Base-Base interactions energy: -330.181 where: short stacking energy: -147.632 Base-Backbone interact. energy: -1.168 local terms energy: -217.217228 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -563.787483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.787483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.098966 (E_RNA) where: Base-Base interactions energy: -377.064 where: short stacking energy: -149.853 Base-Backbone interact. energy: 1.701 local terms energy: -188.735703 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -539.585998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.585998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.878872 (E_RNA) where: Base-Base interactions energy: -359.771 where: short stacking energy: -154.764 Base-Backbone interact. energy: -2.081 local terms energy: -178.027149 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. 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: -400.555213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.555213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.896983 (E_RNA) where: Base-Base interactions energy: -233.467 where: short stacking energy: -122.608 Base-Backbone interact. energy: 2.115 local terms energy: -169.544885 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -421.259975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.259975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.880194 (E_RNA) where: Base-Base interactions energy: -248.434 where: short stacking energy: -119.957 Base-Backbone interact. energy: 0.756 local terms energy: -174.201706 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -362.469543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.469543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.527861 (E_RNA) where: Base-Base interactions energy: -209.999 where: short stacking energy: -95.318 Base-Backbone interact. energy: 1.090 local terms energy: -153.618814 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. 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: -782.130416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.130416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.256288 (E_RNA) where: Base-Base interactions energy: -535.995 where: short stacking energy: -240.757 Base-Backbone interact. energy: -0.942 local terms energy: -245.319593 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -64.709 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -749.876097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.876097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.886617 (E_RNA) where: Base-Base interactions energy: -514.402 where: short stacking energy: -200.165 Base-Backbone interact. energy: -1.658 local terms energy: -233.826758 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -53.441 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. 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: -723.289744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.289744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.785506 (E_RNA) where: Base-Base interactions energy: -478.046 where: short stacking energy: -210.586 Base-Backbone interact. energy: -1.759 local terms energy: -243.980805 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -57.790 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -59.000 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -642.646595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.646595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.109903 (E_RNA) where: Base-Base interactions energy: -423.205 where: short stacking energy: -189.148 Base-Backbone interact. energy: -0.429 local terms energy: -219.476172 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -57.035 Dist. restrs. and SS energy: 0.463 (S_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: 60 Temperature: 1.100000 Total energy: -572.495917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.495917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.064809 (E_RNA) where: Base-Base interactions energy: -369.121 where: short stacking energy: -142.346 Base-Backbone interact. energy: -1.221 local terms energy: -202.723244 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -530.196782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.196782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.415805 (E_RNA) where: Base-Base interactions energy: -331.794 where: short stacking energy: -151.378 Base-Backbone interact. energy: -0.563 local terms energy: -198.058753 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -543.517997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.517997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.746171 (E_RNA) where: Base-Base interactions energy: -360.126 where: short stacking energy: -166.038 Base-Backbone interact. energy: 0.474 local terms energy: -184.094164 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. 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: -416.331800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.331800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.061563 (E_RNA) where: Base-Base interactions energy: -239.072 where: short stacking energy: -124.674 Base-Backbone interact. energy: -1.157 local terms energy: -176.831941 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.730 (S_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: 60 Temperature: 1.300000 Total energy: -430.201493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.201493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.357601 (E_RNA) where: Base-Base interactions energy: -255.633 where: short stacking energy: -127.181 Base-Backbone interact. energy: -0.836 local terms energy: -173.888460 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -339.453426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.453426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.020485 (E_RNA) where: Base-Base interactions energy: -202.637 where: short stacking energy: -102.084 Base-Backbone interact. energy: 6.058 local terms energy: -143.441457 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -8.007 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. 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: -787.208163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.208163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.314989 (E_RNA) where: Base-Base interactions energy: -526.788 where: short stacking energy: -226.628 Base-Backbone interact. energy: -0.569 local terms energy: -259.957110 where: bonds (distance) C4'-P energy: -55.844 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -74.678 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -761.199365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.199365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.553662 (E_RNA) where: Base-Base interactions energy: -525.478 where: short stacking energy: -208.737 Base-Backbone interact. energy: -0.139 local terms energy: -235.937097 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. 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: -698.567813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.567813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.710086 (E_RNA) where: Base-Base interactions energy: -477.681 where: short stacking energy: -186.460 Base-Backbone interact. energy: -0.574 local terms energy: -220.455413 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -608.312793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.312793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.720428 (E_RNA) where: Base-Base interactions energy: -390.671 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.564 local terms energy: -217.486051 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.408 (S_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: 61 Temperature: 1.100000 Total energy: -591.756607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.756607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.782186 (E_RNA) where: Base-Base interactions energy: -384.262 where: short stacking energy: -170.566 Base-Backbone interact. energy: 0.789 local terms energy: -209.308738 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -576.972983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.972983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.342753 (E_RNA) where: Base-Base interactions energy: -365.270 where: short stacking energy: -156.264 Base-Backbone interact. energy: -2.257 local terms energy: -209.815446 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.370 (S_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: 61 Temperature: 1.200000 Total energy: -485.273764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.273764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.579205 (E_RNA) where: Base-Base interactions energy: -294.491 where: short stacking energy: -139.795 Base-Backbone interact. energy: -0.945 local terms energy: -190.143389 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -405.661934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.661934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.844491 (E_RNA) where: Base-Base interactions energy: -237.261 where: short stacking energy: -111.945 Base-Backbone interact. energy: -0.617 local terms energy: -167.965865 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -10.729 Dist. restrs. and SS energy: 0.183 (S_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: 61 Temperature: 1.300000 Total energy: -414.800973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.800973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.184985 (E_RNA) where: Base-Base interactions energy: -234.782 where: short stacking energy: -99.411 Base-Backbone interact. energy: -0.506 local terms energy: -179.896683 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -332.639255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.639255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.639255 (E_RNA) where: Base-Base interactions energy: -199.307 where: short stacking energy: -98.972 Base-Backbone interact. energy: -0.732 local terms energy: -132.600531 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -8.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -782.537511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.537511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.643761 (E_RNA) where: Base-Base interactions energy: -527.720 where: short stacking energy: -223.296 Base-Backbone interact. energy: -1.091 local terms energy: -253.832583 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -67.624 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -769.679119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.679119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.687153 (E_RNA) where: Base-Base interactions energy: -533.359 where: short stacking energy: -212.016 Base-Backbone interact. energy: -1.511 local terms energy: -234.817691 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. 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: -702.565129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.565129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.704482 (E_RNA) where: Base-Base interactions energy: -475.396 where: short stacking energy: -193.242 Base-Backbone interact. energy: 0.528 local terms energy: -227.836086 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -57.847 Dist. restrs. and SS energy: 0.139 (S_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: 62 Temperature: 1.050000 Total energy: -631.902513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.902513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.688075 (E_RNA) where: Base-Base interactions energy: -419.622 where: short stacking energy: -194.985 Base-Backbone interact. energy: 0.380 local terms energy: -214.445997 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -576.074100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.074100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.386783 (E_RNA) where: Base-Base interactions energy: -371.351 where: short stacking energy: -165.209 Base-Backbone interact. energy: 1.082 local terms energy: -206.117795 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -572.629354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.629354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.757012 (E_RNA) where: Base-Base interactions energy: -376.815 where: short stacking energy: -154.396 Base-Backbone interact. energy: -1.505 local terms energy: -194.437706 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.128 (S_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: 62 Temperature: 1.200000 Total energy: -440.620429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.620429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.897904 (E_RNA) where: Base-Base interactions energy: -270.048 where: short stacking energy: -125.455 Base-Backbone interact. energy: -0.698 local terms energy: -172.152411 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -416.018043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.018043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.835979 (E_RNA) where: Base-Base interactions energy: -244.975 where: short stacking energy: -117.838 Base-Backbone interact. energy: 2.026 local terms energy: -174.887375 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -21.007 Dist. restrs. and SS energy: 1.818 (S_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: 62 Temperature: 1.300000 Total energy: -385.969579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.969579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.631323 (E_RNA) where: Base-Base interactions energy: -229.692 where: short stacking energy: -113.130 Base-Backbone interact. energy: -1.207 local terms energy: -155.732328 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -11.554 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -383.562866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.562866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.804292 (E_RNA) where: Base-Base interactions energy: -212.563 where: short stacking energy: -86.136 Base-Backbone interact. energy: -1.724 local terms energy: -169.517093 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. 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: -780.666438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.666438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.772693 (E_RNA) where: Base-Base interactions energy: -526.126 where: short stacking energy: -240.226 Base-Backbone interact. energy: 0.147 local terms energy: -254.793562 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -70.077 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -780.180776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.180776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.564040 (E_RNA) where: Base-Base interactions energy: -539.537 where: short stacking energy: -213.520 Base-Backbone interact. energy: -1.704 local terms energy: -239.323535 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -58.098 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -701.394280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.394280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.765437 (E_RNA) where: Base-Base interactions energy: -472.269 where: short stacking energy: -181.697 Base-Backbone interact. energy: -0.656 local terms energy: -228.840478 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -651.425595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.425595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.246797 (E_RNA) where: Base-Base interactions energy: -423.040 where: short stacking energy: -199.101 Base-Backbone interact. energy: 0.840 local terms energy: -230.046054 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -618.800883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.800883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.893549 (E_RNA) where: Base-Base interactions energy: -402.138 where: short stacking energy: -184.197 Base-Backbone interact. energy: 0.249 local terms energy: -217.004882 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -54.481 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -555.912746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.912746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.746022 (E_RNA) where: Base-Base interactions energy: -375.552 where: short stacking energy: -156.267 Base-Backbone interact. energy: -1.141 local terms energy: -180.053261 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -488.256291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.256291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.736837 (E_RNA) where: Base-Base interactions energy: -311.914 where: short stacking energy: -147.490 Base-Backbone interact. energy: -1.449 local terms energy: -175.373853 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. 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: -461.088247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.088247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.147915 (E_RNA) where: Base-Base interactions energy: -273.202 where: short stacking energy: -118.950 Base-Backbone interact. energy: 0.539 local terms energy: -189.484726 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 1.060 (S_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: 63 Temperature: 1.300000 Total energy: -402.552492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.552492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.612988 (E_RNA) where: Base-Base interactions energy: -249.429 where: short stacking energy: -111.640 Base-Backbone interact. energy: 0.563 local terms energy: -155.746601 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -389.860241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.860241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.101667 (E_RNA) where: Base-Base interactions energy: -217.346 where: short stacking energy: -89.971 Base-Backbone interact. energy: -2.349 local terms energy: -170.406607 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -795.359061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.359061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.538257 (E_RNA) where: Base-Base interactions energy: -553.777 where: short stacking energy: -213.707 Base-Backbone interact. energy: -2.188 local terms energy: -239.572527 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -55.427 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -57.144 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -754.204440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.204440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.324888 (E_RNA) where: Base-Base interactions energy: -512.891 where: short stacking energy: -229.518 Base-Backbone interact. energy: 0.971 local terms energy: -242.404675 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -62.020 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -686.944672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.944672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.043133 (E_RNA) where: Base-Base interactions energy: -463.552 where: short stacking energy: -190.937 Base-Backbone interact. energy: 4.823 local terms energy: -228.313571 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -57.198 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -668.558522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.558522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.913924 (E_RNA) where: Base-Base interactions energy: -440.102 where: short stacking energy: -193.204 Base-Backbone interact. energy: -0.421 local terms energy: -228.390570 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -589.454509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.454509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.720572 (E_RNA) where: Base-Base interactions energy: -375.907 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.736 local terms energy: -213.077378 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -557.058668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.058668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.706352 (E_RNA) where: Base-Base interactions energy: -378.044 where: short stacking energy: -162.584 Base-Backbone interact. energy: -3.181 local terms energy: -176.481491 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -470.761605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.761605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.414532 (E_RNA) where: Base-Base interactions energy: -294.398 where: short stacking energy: -134.935 Base-Backbone interact. energy: -0.684 local terms energy: -176.331788 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. 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: -459.916138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.916138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.592516 (E_RNA) where: Base-Base interactions energy: -284.619 where: short stacking energy: -133.984 Base-Backbone interact. energy: -1.634 local terms energy: -175.339359 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -366.186635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.186635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.725411 (E_RNA) where: Base-Base interactions energy: -206.381 where: short stacking energy: -93.841 Base-Backbone interact. energy: -1.293 local terms energy: -159.051359 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -11.282 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -335.997604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.997604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.390973 (E_RNA) where: Base-Base interactions energy: -186.901 where: short stacking energy: -83.375 Base-Backbone interact. energy: -0.763 local terms energy: -148.726513 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -788.335547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.335547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.617412 (E_RNA) where: Base-Base interactions energy: -546.020 where: short stacking energy: -208.364 Base-Backbone interact. energy: 0.352 local terms energy: -242.949330 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -745.574578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.574578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.649109 (E_RNA) where: Base-Base interactions energy: -490.005 where: short stacking energy: -217.823 Base-Backbone interact. energy: -1.008 local terms energy: -254.636566 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -61.806 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. 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: -713.142883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.142883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.394724 (E_RNA) where: Base-Base interactions energy: -482.311 where: short stacking energy: -216.356 Base-Backbone interact. energy: -1.660 local terms energy: -229.423396 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -60.955 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -651.703778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.703778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.789147 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -193.989 Base-Backbone interact. energy: -0.780 local terms energy: -213.691433 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -592.176645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.176645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.662003 (E_RNA) where: Base-Base interactions energy: -393.085 where: short stacking energy: -173.740 Base-Backbone interact. energy: -0.335 local terms energy: -199.242008 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -581.724442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.724442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.795147 (E_RNA) where: Base-Base interactions energy: -363.837 where: short stacking energy: -166.160 Base-Backbone interact. energy: -2.474 local terms energy: -215.484132 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -454.440879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.440879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.585195 (E_RNA) where: Base-Base interactions energy: -277.602 where: short stacking energy: -125.454 Base-Backbone interact. energy: -0.197 local terms energy: -176.786319 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -22.033 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -443.408362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.408362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.570909 (E_RNA) where: Base-Base interactions energy: -270.668 where: short stacking energy: -113.756 Base-Backbone interact. energy: -1.378 local terms energy: -171.525648 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -407.617662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.617662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.776030 (E_RNA) where: Base-Base interactions energy: -245.724 where: short stacking energy: -110.132 Base-Backbone interact. energy: -1.026 local terms energy: -161.025784 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -383.705469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.705469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.766234 (E_RNA) where: Base-Base interactions energy: -232.689 where: short stacking energy: -88.211 Base-Backbone interact. energy: -0.513 local terms energy: -150.564681 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. 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: -748.028636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.028636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.705105 (E_RNA) where: Base-Base interactions energy: -513.065 where: short stacking energy: -230.186 Base-Backbone interact. energy: -0.080 local terms energy: -235.559876 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -772.268364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.268364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.373710 (E_RNA) where: Base-Base interactions energy: -540.830 where: short stacking energy: -209.039 Base-Backbone interact. energy: -1.606 local terms energy: -229.937234 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -57.050 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. 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: -705.082877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.082877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.234213 (E_RNA) where: Base-Base interactions energy: -467.543 where: short stacking energy: -202.648 Base-Backbone interact. energy: -1.841 local terms energy: -235.850996 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.151 (S_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: 66 Temperature: 1.050000 Total energy: -638.719757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.719757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.076925 (E_RNA) where: Base-Base interactions energy: -423.801 where: short stacking energy: -189.168 Base-Backbone interact. energy: -0.195 local terms energy: -215.081049 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -618.345038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.345038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.968404 (E_RNA) where: Base-Base interactions energy: -400.992 where: short stacking energy: -180.721 Base-Backbone interact. energy: -1.549 local terms energy: -216.427627 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -55.111 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -534.600745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.600745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.812868 (E_RNA) where: Base-Base interactions energy: -327.434 where: short stacking energy: -138.267 Base-Backbone interact. energy: -0.876 local terms energy: -207.502461 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -469.168100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.168100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.279775 (E_RNA) where: Base-Base interactions energy: -299.102 where: short stacking energy: -144.871 Base-Backbone interact. energy: -0.136 local terms energy: -170.042372 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -483.348611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.348611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.387602 (E_RNA) where: Base-Base interactions energy: -294.223 where: short stacking energy: -139.611 Base-Backbone interact. energy: -1.367 local terms energy: -188.797446 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -405.974652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.974652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.832324 (E_RNA) where: Base-Base interactions energy: -235.770 where: short stacking energy: -109.954 Base-Backbone interact. energy: -0.542 local terms energy: -170.520464 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -393.627874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.627874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.842973 (E_RNA) where: Base-Base interactions energy: -238.214 where: short stacking energy: -99.864 Base-Backbone interact. energy: -1.402 local terms energy: -154.226611 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -13.220 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. 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: -743.483718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.483718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.641796 (E_RNA) where: Base-Base interactions energy: -487.450 where: short stacking energy: -206.280 Base-Backbone interact. energy: -1.317 local terms energy: -254.874675 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -62.838 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -775.677646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.677646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.805312 (E_RNA) where: Base-Base interactions energy: -535.321 where: short stacking energy: -211.158 Base-Backbone interact. energy: -0.040 local terms energy: -240.444331 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -53.408 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. 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: -698.074635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.074635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.461510 (E_RNA) where: Base-Base interactions energy: -466.470 where: short stacking energy: -209.863 Base-Backbone interact. energy: 3.506 local terms energy: -235.496767 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -57.499 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -653.586455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.586455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.016153 (E_RNA) where: Base-Base interactions energy: -438.805 where: short stacking energy: -179.862 Base-Backbone interact. energy: -0.036 local terms energy: -215.174468 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -598.183642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.183642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.739627 (E_RNA) where: Base-Base interactions energy: -382.638 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.125 local terms energy: -215.976072 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. 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: -530.273111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.273111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.463389 (E_RNA) where: Base-Base interactions energy: -347.238 where: short stacking energy: -151.768 Base-Backbone interact. energy: -2.039 local terms energy: -181.186453 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -445.622549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.622549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.115897 (E_RNA) where: Base-Base interactions energy: -258.173 where: short stacking energy: -130.216 Base-Backbone interact. energy: -0.866 local terms energy: -187.076675 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -482.550924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.550924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.654221 (E_RNA) where: Base-Base interactions energy: -290.327 where: short stacking energy: -135.462 Base-Backbone interact. energy: -0.654 local terms energy: -191.672831 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -430.619882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.619882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.195802 (E_RNA) where: Base-Base interactions energy: -250.392 where: short stacking energy: -118.003 Base-Backbone interact. energy: -0.227 local terms energy: -180.576831 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -357.102660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.102660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.675255 (E_RNA) where: Base-Base interactions energy: -196.258 where: short stacking energy: -86.903 Base-Backbone interact. energy: -1.900 local terms energy: -159.517764 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -12.458 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -777.648119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.648119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.775495 (E_RNA) where: Base-Base interactions energy: -536.481 where: short stacking energy: -215.057 Base-Backbone interact. energy: -0.952 local terms energy: -240.341986 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -59.687 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. 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: -723.665016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.665016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.869945 (E_RNA) where: Base-Base interactions energy: -479.917 where: short stacking energy: -217.194 Base-Backbone interact. energy: -0.610 local terms energy: -243.342739 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -64.782 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. 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: -698.064348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.064348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.277591 (E_RNA) where: Base-Base interactions energy: -468.841 where: short stacking energy: -198.192 Base-Backbone interact. energy: -0.336 local terms energy: -229.100172 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -633.290048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.290048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.906267 (E_RNA) where: Base-Base interactions energy: -422.004 where: short stacking energy: -193.906 Base-Backbone interact. energy: -1.351 local terms energy: -210.552032 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 0.616 (S_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: 68 Temperature: 1.100000 Total energy: -576.603532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.603532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.256615 (E_RNA) where: Base-Base interactions energy: -359.993 where: short stacking energy: -162.867 Base-Backbone interact. energy: -3.809 local terms energy: -213.454453 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -596.861256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.861256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.081960 (E_RNA) where: Base-Base interactions energy: -391.913 where: short stacking energy: -168.847 Base-Backbone interact. energy: -1.254 local terms energy: -203.914966 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -467.982667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.982667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.254553 (E_RNA) where: Base-Base interactions energy: -279.414 where: short stacking energy: -129.000 Base-Backbone interact. energy: -0.718 local terms energy: -188.122438 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -480.281425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.281425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.652717 (E_RNA) where: Base-Base interactions energy: -291.486 where: short stacking energy: -129.502 Base-Backbone interact. energy: -1.453 local terms energy: -187.713262 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -436.618613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.618613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.257040 (E_RNA) where: Base-Base interactions energy: -242.320 where: short stacking energy: -116.586 Base-Backbone interact. energy: -0.464 local terms energy: -196.473480 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 2.638 (S_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: 68 Temperature: 1.350000 Total energy: -343.985922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.985922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.282064 (E_RNA) where: Base-Base interactions energy: -192.475 where: short stacking energy: -92.263 Base-Backbone interact. energy: -1.581 local terms energy: -151.226408 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -15.410 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -792.115385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.115385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.527939 (E_RNA) where: Base-Base interactions energy: -555.630 where: short stacking energy: -222.393 Base-Backbone interact. energy: -2.469 local terms energy: -234.429116 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -61.135 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. 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: -726.866985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.866985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.878169 (E_RNA) where: Base-Base interactions energy: -486.320 where: short stacking energy: -209.124 Base-Backbone interact. energy: -1.663 local terms energy: -238.894946 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -60.316 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. 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: -702.265010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.265010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.480132 (E_RNA) where: Base-Base interactions energy: -465.655 where: short stacking energy: -199.432 Base-Backbone interact. energy: 0.780 local terms energy: -237.605292 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -665.317852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.317852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.701957 (E_RNA) where: Base-Base interactions energy: -442.224 where: short stacking energy: -195.518 Base-Backbone interact. energy: 0.776 local terms energy: -224.253409 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.384 (S_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: 69 Temperature: 1.100000 Total energy: -560.716278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.716278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.093700 (E_RNA) where: Base-Base interactions energy: -352.878 where: short stacking energy: -165.773 Base-Backbone interact. energy: -1.955 local terms energy: -206.260766 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -609.261351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.261351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.417573 (E_RNA) where: Base-Base interactions energy: -411.433 where: short stacking energy: -179.269 Base-Backbone interact. energy: -1.105 local terms energy: -196.878777 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -462.787504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.787504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.805320 (E_RNA) where: Base-Base interactions energy: -286.369 where: short stacking energy: -120.503 Base-Backbone interact. energy: -2.024 local terms energy: -174.412351 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -26.144 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -455.718136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.718136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.350021 (E_RNA) where: Base-Base interactions energy: -290.823 where: short stacking energy: -124.956 Base-Backbone interact. energy: 1.974 local terms energy: -167.500871 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -427.316097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.316097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.663981 (E_RNA) where: Base-Base interactions energy: -253.791 where: short stacking energy: -122.884 Base-Backbone interact. energy: -0.349 local terms energy: -174.524101 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 1.348 (S_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: 69 Temperature: 1.350000 Total energy: -321.078839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.078839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.146775 (E_RNA) where: Base-Base interactions energy: -162.092 where: short stacking energy: -66.521 Base-Backbone interact. energy: 1.728 local terms energy: -160.782469 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -796.836515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.836515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.342428 (E_RNA) where: Base-Base interactions energy: -554.150 where: short stacking energy: -224.125 Base-Backbone interact. energy: 0.284 local terms energy: -243.476001 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -60.474 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -736.059189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.059189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.144308 (E_RNA) where: Base-Base interactions energy: -490.820 where: short stacking energy: -215.106 Base-Backbone interact. energy: 0.890 local terms energy: -246.214952 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -61.578 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -669.401455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.401455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.921533 (E_RNA) where: Base-Base interactions energy: -448.833 where: short stacking energy: -206.946 Base-Backbone interact. energy: 1.317 local terms energy: -222.405599 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -655.370103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.370103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.661143 (E_RNA) where: Base-Base interactions energy: -424.520 where: short stacking energy: -188.352 Base-Backbone interact. energy: -0.522 local terms energy: -231.620032 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -636.309701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.309701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.683132 (E_RNA) where: Base-Base interactions energy: -427.869 where: short stacking energy: -193.989 Base-Backbone interact. energy: -1.883 local terms energy: -206.930593 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -563.666663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.666663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.415433 (E_RNA) where: Base-Base interactions energy: -373.763 where: short stacking energy: -174.069 Base-Backbone interact. energy: 1.230 local terms energy: -191.882153 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -501.457997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.457997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.599332 (E_RNA) where: Base-Base interactions energy: -316.317 where: short stacking energy: -155.526 Base-Backbone interact. energy: -0.779 local terms energy: -184.503463 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -456.372555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.372555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.976544 (E_RNA) where: Base-Base interactions energy: -266.960 where: short stacking energy: -128.533 Base-Backbone interact. energy: -0.370 local terms energy: -189.646545 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. 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: -437.632995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.632995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.827703 (E_RNA) where: Base-Base interactions energy: -253.442 where: short stacking energy: -122.947 Base-Backbone interact. energy: -1.209 local terms energy: -184.176386 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 1.195 (S_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: -345.591507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.591507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.048257 (E_RNA) where: Base-Base interactions energy: -200.509 where: short stacking energy: -89.764 Base-Backbone interact. energy: -0.250 local terms energy: -145.288830 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -10.413 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -804.402102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.402102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.192476 (E_RNA) where: Base-Base interactions energy: -543.128 where: short stacking energy: -231.257 Base-Backbone interact. energy: -1.267 local terms energy: -260.797965 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -63.626 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -778.263842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.263842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.673715 (E_RNA) where: Base-Base interactions energy: -521.300 where: short stacking energy: -225.363 Base-Backbone interact. energy: -2.283 local terms energy: -255.091177 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -67.741 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. 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: -669.174747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.174747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.226648 (E_RNA) where: Base-Base interactions energy: -439.244 where: short stacking energy: -191.011 Base-Backbone interact. energy: 0.428 local terms energy: -230.410479 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. 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: -643.589760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.589760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.968860 (E_RNA) where: Base-Base interactions energy: -424.429 where: short stacking energy: -194.519 Base-Backbone interact. energy: -0.631 local terms energy: -218.909505 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -620.248263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.248263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.607335 (E_RNA) where: Base-Base interactions energy: -424.453 where: short stacking energy: -156.867 Base-Backbone interact. energy: -1.411 local terms energy: -194.743183 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -549.365371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.365371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.181673 (E_RNA) where: Base-Base interactions energy: -360.400 where: short stacking energy: -143.003 Base-Backbone interact. energy: -0.991 local terms energy: -188.790807 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -495.111796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.111796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.209237 (E_RNA) where: Base-Base interactions energy: -307.693 where: short stacking energy: -148.993 Base-Backbone interact. energy: -1.934 local terms energy: -185.582684 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. 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: -438.990731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.990731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.675927 (E_RNA) where: Base-Base interactions energy: -271.190 where: short stacking energy: -121.615 Base-Backbone interact. energy: -1.195 local terms energy: -168.291093 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -448.193703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.193703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.463738 (E_RNA) where: Base-Base interactions energy: -287.098 where: short stacking energy: -120.079 Base-Backbone interact. energy: 2.081 local terms energy: -163.446852 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 0.270 (S_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: -327.121462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.121462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.937620 (E_RNA) where: Base-Base interactions energy: -179.607 where: short stacking energy: -83.171 Base-Backbone interact. energy: 4.412 local terms energy: -152.742049 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -800.933649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.933649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.024719 (E_RNA) where: Base-Base interactions energy: -550.328 where: short stacking energy: -220.974 Base-Backbone interact. energy: -1.123 local terms energy: -249.573660 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -68.253 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -746.871937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.871937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.478544 (E_RNA) where: Base-Base interactions energy: -504.390 where: short stacking energy: -216.101 Base-Backbone interact. energy: -2.093 local terms energy: -240.995450 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -64.636 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -652.593257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.593257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.763882 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -193.892 Base-Backbone interact. energy: -0.986 local terms energy: -225.237439 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -56.734 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -635.974839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.974839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.233044 (E_RNA) where: Base-Base interactions energy: -417.073 where: short stacking energy: -187.144 Base-Backbone interact. energy: 0.301 local terms energy: -219.460811 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.258 (S_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: 72 Temperature: 1.100000 Total energy: -614.214421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.214421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.722776 (E_RNA) where: Base-Base interactions energy: -408.675 where: short stacking energy: -174.277 Base-Backbone interact. energy: 1.263 local terms energy: -207.310920 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -543.544236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.544236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.853026 (E_RNA) where: Base-Base interactions energy: -355.118 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.730 local terms energy: -189.005608 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -488.234189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.234189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.418162 (E_RNA) where: Base-Base interactions energy: -293.749 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.222 local terms energy: -194.446895 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. 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: -440.167091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.167091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.733759 (E_RNA) where: Base-Base interactions energy: -288.136 where: short stacking energy: -124.125 Base-Backbone interact. energy: 0.199 local terms energy: -152.797510 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -8.083 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -421.463035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.463035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.205437 (E_RNA) where: Base-Base interactions energy: -260.681 where: short stacking energy: -126.099 Base-Backbone interact. energy: -1.157 local terms energy: -160.367327 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 0.742 (S_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: 72 Temperature: 1.350000 Total energy: -326.970522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.970522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.676521 (E_RNA) where: Base-Base interactions energy: -185.945 where: short stacking energy: -84.954 Base-Backbone interact. energy: -0.588 local terms energy: -141.143632 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -7.590 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -791.915613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.915613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.155798 (E_RNA) where: Base-Base interactions energy: -556.929 where: short stacking energy: -225.954 Base-Backbone interact. energy: -0.510 local terms energy: -234.716542 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -57.763 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -765.908939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.908939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.163753 (E_RNA) where: Base-Base interactions energy: -515.696 where: short stacking energy: -221.960 Base-Backbone interact. energy: -2.036 local terms energy: -248.431585 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -65.106 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -676.708924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.708924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.868443 (E_RNA) where: Base-Base interactions energy: -444.770 where: short stacking energy: -214.227 Base-Backbone interact. energy: 2.397 local terms energy: -234.494798 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: 0.160 (S_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: 73 Temperature: 1.050000 Total energy: -613.566983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.566983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.936982 (E_RNA) where: Base-Base interactions energy: -387.623 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.778 local terms energy: -225.535846 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -584.442756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.442756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.563777 (E_RNA) where: Base-Base interactions energy: -393.177 where: short stacking energy: -170.598 Base-Backbone interact. energy: 2.121 local terms energy: -194.508174 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -574.047299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.047299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.802283 (E_RNA) where: Base-Base interactions energy: -363.702 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.431 local terms energy: -210.669377 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -478.407355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.407355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.643876 (E_RNA) where: Base-Base interactions energy: -279.078 where: short stacking energy: -137.039 Base-Backbone interact. energy: -0.760 local terms energy: -199.806115 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -460.913437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.913437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.310442 (E_RNA) where: Base-Base interactions energy: -267.888 where: short stacking energy: -117.946 Base-Backbone interact. energy: -3.267 local terms energy: -190.155399 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -436.555468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.555468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.733832 (E_RNA) where: Base-Base interactions energy: -280.581 where: short stacking energy: -111.506 Base-Backbone interact. energy: -0.986 local terms energy: -155.166873 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -22.956 Dist. restrs. and SS energy: 0.178 (S_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: 73 Temperature: 1.350000 Total energy: -323.700515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.700515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.946039 (E_RNA) where: Base-Base interactions energy: -170.753 where: short stacking energy: -98.689 Base-Backbone interact. energy: -0.696 local terms energy: -161.497360 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -783.732033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.732033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.271974 (E_RNA) where: Base-Base interactions energy: -543.021 where: short stacking energy: -217.690 Base-Backbone interact. energy: -0.848 local terms energy: -240.403132 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -756.948472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.948472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.012192 (E_RNA) where: Base-Base interactions energy: -514.365 where: short stacking energy: -217.594 Base-Backbone interact. energy: -1.652 local terms energy: -240.996069 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -67.384 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. 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: -669.393693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.393693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.696560 (E_RNA) where: Base-Base interactions energy: -444.557 where: short stacking energy: -187.883 Base-Backbone interact. energy: -3.519 local terms energy: -221.620538 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -57.170 Dist. restrs. and SS energy: 0.303 (S_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: 74 Temperature: 1.050000 Total energy: -626.892326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.892326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.563266 (E_RNA) where: Base-Base interactions energy: -406.087 where: short stacking energy: -176.930 Base-Backbone interact. energy: -0.106 local terms energy: -221.370313 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -619.767797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.767797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.649936 (E_RNA) where: Base-Base interactions energy: -388.481 where: short stacking energy: -179.273 Base-Backbone interact. energy: -0.850 local terms energy: -231.318979 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -545.537425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.537425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.987015 (E_RNA) where: Base-Base interactions energy: -348.020 where: short stacking energy: -144.179 Base-Backbone interact. energy: -1.089 local terms energy: -196.877438 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -480.264140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.264140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.376073 (E_RNA) where: Base-Base interactions energy: -290.987 where: short stacking energy: -129.325 Base-Backbone interact. energy: -0.278 local terms energy: -189.111112 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -441.836405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.836405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.166065 (E_RNA) where: Base-Base interactions energy: -263.543 where: short stacking energy: -112.167 Base-Backbone interact. energy: -1.612 local terms energy: -177.010966 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -436.693749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.693749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.637341 (E_RNA) where: Base-Base interactions energy: -265.589 where: short stacking energy: -121.440 Base-Backbone interact. energy: 1.092 local terms energy: -173.140294 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -26.668 Dist. restrs. and SS energy: 0.944 (S_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: 74 Temperature: 1.350000 Total energy: -315.248830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.248830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.467999 (E_RNA) where: Base-Base interactions energy: -172.116 where: short stacking energy: -88.085 Base-Backbone interact. energy: -0.673 local terms energy: -144.679082 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -788.861127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.861127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.428620 (E_RNA) where: Base-Base interactions energy: -540.277 where: short stacking energy: -220.821 Base-Backbone interact. energy: -2.461 local terms energy: -246.690411 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -62.921 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -746.827722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.827722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.093745 (E_RNA) where: Base-Base interactions energy: -497.510 where: short stacking energy: -237.261 Base-Backbone interact. energy: -1.390 local terms energy: -248.194010 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -73.594 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. 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: -688.240331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.240331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.652784 (E_RNA) where: Base-Base interactions energy: -452.573 where: short stacking energy: -206.299 Base-Backbone interact. energy: 0.441 local terms energy: -236.520963 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -56.099 Dist. restrs. and SS energy: 0.412 (S_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: -668.854694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.854694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.063521 (E_RNA) where: Base-Base interactions energy: -450.547 where: short stacking energy: -177.505 Base-Backbone interact. energy: -0.427 local terms energy: -218.089761 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.209 (S_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: 75 Temperature: 1.100000 Total energy: -618.146947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.146947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.067484 (E_RNA) where: Base-Base interactions energy: -424.063 where: short stacking energy: -173.612 Base-Backbone interact. energy: -0.503 local terms energy: -194.501586 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -561.339989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.339989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.640819 (E_RNA) where: Base-Base interactions energy: -353.787 where: short stacking energy: -143.213 Base-Backbone interact. energy: -2.385 local terms energy: -205.468463 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -477.039205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.039205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.144770 (E_RNA) where: Base-Base interactions energy: -284.118 where: short stacking energy: -134.065 Base-Backbone interact. energy: -1.037 local terms energy: -192.990360 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -457.468987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.468987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.762587 (E_RNA) where: Base-Base interactions energy: -273.989 where: short stacking energy: -138.135 Base-Backbone interact. energy: 0.720 local terms energy: -185.493655 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -434.358560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.358560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.981716 (E_RNA) where: Base-Base interactions energy: -285.265 where: short stacking energy: -120.861 Base-Backbone interact. energy: 0.730 local terms energy: -151.446561 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 1.623 (S_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: 75 Temperature: 1.350000 Total energy: -319.740220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.740220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.212000 (E_RNA) where: Base-Base interactions energy: -166.098 where: short stacking energy: -81.305 Base-Backbone interact. energy: -0.586 local terms energy: -154.528329 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -8.590 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. 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: -766.884371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.884371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.926652 (E_RNA) where: Base-Base interactions energy: -518.960 where: short stacking energy: -211.255 Base-Backbone interact. energy: -0.654 local terms energy: -247.313056 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -775.337749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.337749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.300121 (E_RNA) where: Base-Base interactions energy: -536.206 where: short stacking energy: -217.048 Base-Backbone interact. energy: -0.350 local terms energy: -239.744027 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -58.725 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. 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: -655.052122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.052122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.444594 (E_RNA) where: Base-Base interactions energy: -444.271 where: short stacking energy: -195.005 Base-Backbone interact. energy: -1.809 local terms energy: -209.363950 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.392 (S_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: -632.160687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.160687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.538933 (E_RNA) where: Base-Base interactions energy: -403.069 where: short stacking energy: -173.924 Base-Backbone interact. energy: -1.955 local terms energy: -227.514435 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.378 (S_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: 76 Temperature: 1.100000 Total energy: -632.889917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.889917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.592822 (E_RNA) where: Base-Base interactions energy: -412.896 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.027 local terms energy: -221.669581 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -576.267818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.267818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.281862 (E_RNA) where: Base-Base interactions energy: -375.344 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.888 local terms energy: -201.049456 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -455.261822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.261822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.083821 (E_RNA) where: Base-Base interactions energy: -266.064 where: short stacking energy: -110.479 Base-Backbone interact. energy: 1.544 local terms energy: -191.563834 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -434.554437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.554437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.378167 (E_RNA) where: Base-Base interactions energy: -261.404 where: short stacking energy: -126.702 Base-Backbone interact. energy: 1.309 local terms energy: -175.283428 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -393.915398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.915398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.759603 (E_RNA) where: Base-Base interactions energy: -240.555 where: short stacking energy: -99.918 Base-Backbone interact. energy: 0.678 local terms energy: -154.882594 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -18.310 Dist. restrs. and SS energy: 0.844 (S_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: 76 Temperature: 1.350000 Total energy: -338.364032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.364032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.887843 (E_RNA) where: Base-Base interactions energy: -201.145 where: short stacking energy: -84.249 Base-Backbone interact. energy: 1.432 local terms energy: -139.174802 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -9.690 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. 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: -784.679460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.679460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.827535 (E_RNA) where: Base-Base interactions energy: -526.121 where: short stacking energy: -230.991 Base-Backbone interact. energy: -2.375 local terms energy: -256.331042 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -55.956 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -62.698 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -774.469471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.469471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.986732 (E_RNA) where: Base-Base interactions energy: -527.568 where: short stacking energy: -211.043 Base-Backbone interact. energy: 1.432 local terms energy: -248.850898 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -56.139 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. 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: -643.101763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.101763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.645330 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -186.911 Base-Backbone interact. energy: 1.342 local terms energy: -218.023277 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -646.513703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.513703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.747515 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -175.995 Base-Backbone interact. energy: -0.547 local terms energy: -213.500659 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.234 (S_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: -644.764855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.764855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.867514 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -188.433 Base-Backbone interact. energy: 1.414 local terms energy: -220.191565 where: bonds (distance) C4'-P energy: -52.784 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -557.486035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.486035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.882360 (E_RNA) where: Base-Base interactions energy: -363.481 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.565 local terms energy: -193.836165 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -476.788228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.788228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.852733 (E_RNA) where: Base-Base interactions energy: -279.507 where: short stacking energy: -135.388 Base-Backbone interact. energy: -0.070 local terms energy: -197.276076 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -429.032568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.032568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.510020 (E_RNA) where: Base-Base interactions energy: -253.853 where: short stacking energy: -107.881 Base-Backbone interact. energy: -0.040 local terms energy: -176.616934 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -15.086 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -430.760150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.760150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.548177 (E_RNA) where: Base-Base interactions energy: -260.230 where: short stacking energy: -123.657 Base-Backbone interact. energy: -0.118 local terms energy: -171.200090 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 0.788 (S_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: 77 Temperature: 1.350000 Total energy: -332.284868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.284868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.719615 (E_RNA) where: Base-Base interactions energy: -175.291 where: short stacking energy: -53.603 Base-Backbone interact. energy: -1.147 local terms energy: -156.281410 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: 4.217 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. 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: -790.408451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.408451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.576347 (E_RNA) where: Base-Base interactions energy: -541.184 where: short stacking energy: -228.986 Base-Backbone interact. energy: -1.098 local terms energy: -248.295203 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -66.954 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -774.893084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.893084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.044245 (E_RNA) where: Base-Base interactions energy: -539.586 where: short stacking energy: -233.700 Base-Backbone interact. energy: -1.784 local terms energy: -233.674017 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -685.775787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.775787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.259701 (E_RNA) where: Base-Base interactions energy: -460.441 where: short stacking energy: -198.570 Base-Backbone interact. energy: -0.365 local terms energy: -225.453428 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -623.767102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.767102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.144188 (E_RNA) where: Base-Base interactions energy: -402.977 where: short stacking energy: -178.003 Base-Backbone interact. energy: -1.601 local terms energy: -219.566864 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 0.377 (S_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: 78 Temperature: 1.100000 Total energy: -570.829528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.829528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.395695 (E_RNA) where: Base-Base interactions energy: -366.281 where: short stacking energy: -155.489 Base-Backbone interact. energy: -2.858 local terms energy: -202.256908 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.566 (S_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: 78 Temperature: 1.150000 Total energy: -599.008873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.008873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.016669 (E_RNA) where: Base-Base interactions energy: -394.984 where: short stacking energy: -179.989 Base-Backbone interact. energy: 0.789 local terms energy: -204.821113 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -483.275445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.275445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.809515 (E_RNA) where: Base-Base interactions energy: -284.151 where: short stacking energy: -142.427 Base-Backbone interact. energy: -0.444 local terms energy: -199.215355 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -444.282734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.282734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.610760 (E_RNA) where: Base-Base interactions energy: -281.486 where: short stacking energy: -125.148 Base-Backbone interact. energy: 0.570 local terms energy: -163.695070 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. 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: -439.643406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.643406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.335888 (E_RNA) where: Base-Base interactions energy: -271.206 where: short stacking energy: -120.365 Base-Backbone interact. energy: -0.865 local terms energy: -169.265082 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 1.692 (S_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: 78 Temperature: 1.350000 Total energy: -364.248309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.248309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.346786 (E_RNA) where: Base-Base interactions energy: -196.647 where: short stacking energy: -100.853 Base-Backbone interact. energy: -2.628 local terms energy: -166.072022 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. 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: -783.747436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.747436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.893909 (E_RNA) where: Base-Base interactions energy: -531.829 where: short stacking energy: -239.136 Base-Backbone interact. energy: -1.044 local terms energy: -251.021310 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -68.171 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -792.469080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.469080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.639099 (E_RNA) where: Base-Base interactions energy: -543.243 where: short stacking energy: -231.373 Base-Backbone interact. energy: -0.583 local terms energy: -248.813822 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -694.324975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.324975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.327475 (E_RNA) where: Base-Base interactions energy: -473.065 where: short stacking energy: -201.258 Base-Backbone interact. energy: -0.217 local terms energy: -221.045102 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -634.335347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.335347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.528847 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -186.861 Base-Backbone interact. energy: -0.834 local terms energy: -209.812454 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.193 (S_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: 79 Temperature: 1.100000 Total energy: -587.804211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.804211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.014236 (E_RNA) where: Base-Base interactions energy: -384.990 where: short stacking energy: -166.877 Base-Backbone interact. energy: 2.876 local terms energy: -205.900572 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.210 (S_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: 79 Temperature: 1.150000 Total energy: -558.716560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.716560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.012507 (E_RNA) where: Base-Base interactions energy: -362.019 where: short stacking energy: -160.689 Base-Backbone interact. energy: 1.007 local terms energy: -198.000676 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -436.570167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.570167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.940558 (E_RNA) where: Base-Base interactions energy: -251.779 where: short stacking energy: -114.265 Base-Backbone interact. energy: 1.000 local terms energy: -186.161829 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -17.450 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -453.796589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.796589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.736481 (E_RNA) where: Base-Base interactions energy: -281.729 where: short stacking energy: -122.903 Base-Backbone interact. energy: -0.360 local terms energy: -172.647358 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -418.860405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.860405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.864242 (E_RNA) where: Base-Base interactions energy: -257.691 where: short stacking energy: -126.947 Base-Backbone interact. energy: 0.692 local terms energy: -162.864524 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 1.004 (S_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: 79 Temperature: 1.350000 Total energy: -335.052990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.052990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.910649 (E_RNA) where: Base-Base interactions energy: -191.104 where: short stacking energy: -92.482 Base-Backbone interact. energy: -1.077 local terms energy: -143.729632 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. 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: -790.786757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.786757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.944899 (E_RNA) where: Base-Base interactions energy: -536.298 where: short stacking energy: -221.390 Base-Backbone interact. energy: -0.872 local terms energy: -253.774407 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -67.770 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -772.416539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.416539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.618980 (E_RNA) where: Base-Base interactions energy: -540.036 where: short stacking energy: -227.048 Base-Backbone interact. energy: -2.781 local terms energy: -229.802066 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -57.351 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -704.016545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.016545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.061403 (E_RNA) where: Base-Base interactions energy: -463.467 where: short stacking energy: -202.441 Base-Backbone interact. energy: -1.427 local terms energy: -239.167431 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -54.268 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -612.718313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.718313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.006798 (E_RNA) where: Base-Base interactions energy: -401.096 where: short stacking energy: -173.372 Base-Backbone interact. energy: -1.610 local terms energy: -210.301351 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.288 (S_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: 80 Temperature: 1.100000 Total energy: -599.684381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.684381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.006029 (E_RNA) where: Base-Base interactions energy: -385.403 where: short stacking energy: -178.647 Base-Backbone interact. energy: -1.258 local terms energy: -213.344863 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.322 (S_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: 80 Temperature: 1.150000 Total energy: -532.190389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.190389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.499374 (E_RNA) where: Base-Base interactions energy: -362.653 where: short stacking energy: -139.385 Base-Backbone interact. energy: -0.884 local terms energy: -168.962622 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -479.776239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.776239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.948136 (E_RNA) where: Base-Base interactions energy: -295.136 where: short stacking energy: -121.370 Base-Backbone interact. energy: 2.015 local terms energy: -186.826999 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -451.646797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.646797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.857268 (E_RNA) where: Base-Base interactions energy: -276.172 where: short stacking energy: -126.521 Base-Backbone interact. energy: 1.919 local terms energy: -177.604422 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -420.335410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.335410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.378191 (E_RNA) where: Base-Base interactions energy: -266.739 where: short stacking energy: -110.317 Base-Backbone interact. energy: -0.508 local terms energy: -154.131141 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -12.391 Dist. restrs. and SS energy: 1.043 (S_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: 80 Temperature: 1.350000 Total energy: -361.887041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.887041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.029150 (E_RNA) where: Base-Base interactions energy: -213.021 where: short stacking energy: -96.430 Base-Backbone interact. energy: -0.941 local terms energy: -148.066866 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -7.534 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. 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: -805.465701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.465701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.833606 (E_RNA) where: Base-Base interactions energy: -541.503 where: short stacking energy: -220.814 Base-Backbone interact. energy: -2.223 local terms energy: -262.107215 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -65.129 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -783.373513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.373513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.723313 (E_RNA) where: Base-Base interactions energy: -544.838 where: short stacking energy: -217.283 Base-Backbone interact. energy: 0.104 local terms energy: -238.988931 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -62.195 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -707.361061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.361061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.405517 (E_RNA) where: Base-Base interactions energy: -474.102 where: short stacking energy: -197.059 Base-Backbone interact. energy: 1.368 local terms energy: -234.671985 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -616.374675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.374675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.510169 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -191.109 Base-Backbone interact. energy: -1.140 local terms energy: -202.784535 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.135 (S_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: 81 Temperature: 1.100000 Total energy: -580.168058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.168058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.381649 (E_RNA) where: Base-Base interactions energy: -376.731 where: short stacking energy: -150.126 Base-Backbone interact. energy: -2.329 local terms energy: -201.321004 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -499.580279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.580279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.110781 (E_RNA) where: Base-Base interactions energy: -314.127 where: short stacking energy: -121.095 Base-Backbone interact. energy: -0.505 local terms energy: -185.477924 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 0.531 (S_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: 81 Temperature: 1.200000 Total energy: -535.223363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.223363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.462750 (E_RNA) where: Base-Base interactions energy: -360.034 where: short stacking energy: -140.513 Base-Backbone interact. energy: 7.420 local terms energy: -182.848878 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -446.193488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.193488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.493019 (E_RNA) where: Base-Base interactions energy: -272.893 where: short stacking energy: -118.051 Base-Backbone interact. energy: -0.747 local terms energy: -172.853385 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -402.774070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.774070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.491724 (E_RNA) where: Base-Base interactions energy: -236.772 where: short stacking energy: -104.185 Base-Backbone interact. energy: -1.655 local terms energy: -166.064898 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -16.231 Dist. restrs. and SS energy: 1.718 (S_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: 81 Temperature: 1.350000 Total energy: -312.321810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.321810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.740876 (E_RNA) where: Base-Base interactions energy: -171.086 where: short stacking energy: -83.990 Base-Backbone interact. energy: -0.175 local terms energy: -142.479676 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -12.478 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. 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: -794.594582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.594582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.929755 (E_RNA) where: Base-Base interactions energy: -542.014 where: short stacking energy: -222.294 Base-Backbone interact. energy: -2.538 local terms energy: -250.377464 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -64.541 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -777.393282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.393282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.516066 (E_RNA) where: Base-Base interactions energy: -518.699 where: short stacking energy: -211.137 Base-Backbone interact. energy: -1.463 local terms energy: -257.353405 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -63.975 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -695.016264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.016264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.625095 (E_RNA) where: Base-Base interactions energy: -463.654 where: short stacking energy: -186.503 Base-Backbone interact. energy: -1.293 local terms energy: -230.678023 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -645.415659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.415659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.654687 (E_RNA) where: Base-Base interactions energy: -427.775 where: short stacking energy: -189.014 Base-Backbone interact. energy: 6.302 local terms energy: -224.181879 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.239 (S_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: 82 Temperature: 1.100000 Total energy: -611.423566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.423566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.428532 (E_RNA) where: Base-Base interactions energy: -389.862 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.540 local terms energy: -221.026341 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -503.373970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.373970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.521153 (E_RNA) where: Base-Base interactions energy: -316.311 where: short stacking energy: -149.076 Base-Backbone interact. energy: -1.537 local terms energy: -185.673072 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.147 (S_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: 82 Temperature: 1.200000 Total energy: -511.949133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.949133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.106660 (E_RNA) where: Base-Base interactions energy: -339.869 where: short stacking energy: -138.599 Base-Backbone interact. energy: 0.895 local terms energy: -173.132472 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -449.657459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.657459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.694340 (E_RNA) where: Base-Base interactions energy: -263.254 where: short stacking energy: -130.321 Base-Backbone interact. energy: -0.579 local terms energy: -185.861425 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -19.550 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -416.938418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.938418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.914283 (E_RNA) where: Base-Base interactions energy: -257.276 where: short stacking energy: -94.675 Base-Backbone interact. energy: 0.306 local terms energy: -160.944915 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.976 (S_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: 82 Temperature: 1.350000 Total energy: -352.206632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.206632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.161772 (E_RNA) where: Base-Base interactions energy: -199.785 where: short stacking energy: -98.787 Base-Backbone interact. energy: -0.334 local terms energy: -153.042104 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. 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: -780.577576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.577576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.953731 (E_RNA) where: Base-Base interactions energy: -517.341 where: short stacking energy: -221.889 Base-Backbone interact. energy: -0.274 local terms energy: -263.338512 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -59.583 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -64.549 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -770.475472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.475472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.833504 (E_RNA) where: Base-Base interactions energy: -526.935 where: short stacking energy: -212.181 Base-Backbone interact. energy: -1.566 local terms energy: -242.332415 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -731.085275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.085275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.576532 (E_RNA) where: Base-Base interactions energy: -492.334 where: short stacking energy: -207.118 Base-Backbone interact. energy: -1.931 local terms energy: -237.312001 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -64.384 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -627.701239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.701239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.749985 (E_RNA) where: Base-Base interactions energy: -410.241 where: short stacking energy: -189.003 Base-Backbone interact. energy: -1.470 local terms energy: -216.038975 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.049 (S_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: 83 Temperature: 1.100000 Total energy: -613.066292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.066292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.628110 (E_RNA) where: Base-Base interactions energy: -403.113 where: short stacking energy: -176.015 Base-Backbone interact. energy: -0.138 local terms energy: -210.376126 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.562 (S_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: 83 Temperature: 1.150000 Total energy: -512.965091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.965091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.232225 (E_RNA) where: Base-Base interactions energy: -322.958 where: short stacking energy: -130.323 Base-Backbone interact. energy: 1.005 local terms energy: -191.278784 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -489.153710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.153710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.470276 (E_RNA) where: Base-Base interactions energy: -291.948 where: short stacking energy: -133.652 Base-Backbone interact. energy: -0.860 local terms energy: -196.662144 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -451.923519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.923519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.269833 (E_RNA) where: Base-Base interactions energy: -272.212 where: short stacking energy: -127.777 Base-Backbone interact. energy: 0.285 local terms energy: -180.342764 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -414.665987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.665987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.978779 (E_RNA) where: Base-Base interactions energy: -248.158 where: short stacking energy: -120.754 Base-Backbone interact. energy: 1.896 local terms energy: -173.716979 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -25.754 Dist. restrs. and SS energy: 5.313 (S_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: 83 Temperature: 1.350000 Total energy: -331.479371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.479371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.987404 (E_RNA) where: Base-Base interactions energy: -175.572 where: short stacking energy: -73.215 Base-Backbone interact. energy: -3.029 local terms energy: -153.386559 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: 3.170 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -787.310526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.310526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.725713 (E_RNA) where: Base-Base interactions energy: -549.312 where: short stacking energy: -215.608 Base-Backbone interact. energy: 2.661 local terms energy: -241.075094 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -60.470 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. 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: -802.738507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.738507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.028073 (E_RNA) where: Base-Base interactions energy: -543.270 where: short stacking energy: -231.870 Base-Backbone interact. energy: -1.603 local terms energy: -258.155898 where: bonds (distance) C4'-P energy: -54.546 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -66.968 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -697.418847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.418847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.461937 (E_RNA) where: Base-Base interactions energy: -472.775 where: short stacking energy: -194.638 Base-Backbone interact. energy: -3.452 local terms energy: -221.234421 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. 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: -621.577166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.577166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.174000 (E_RNA) where: Base-Base interactions energy: -400.575 where: short stacking energy: -172.771 Base-Backbone interact. energy: -0.781 local terms energy: -220.818643 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.597 (S_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: 84 Temperature: 1.100000 Total energy: -618.956746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.956746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.463950 (E_RNA) where: Base-Base interactions energy: -389.342 where: short stacking energy: -181.347 Base-Backbone interact. energy: -1.099 local terms energy: -229.022618 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -57.299 Dist. restrs. and SS energy: 0.507 (S_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: 84 Temperature: 1.150000 Total energy: -522.460276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.460276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.614415 (E_RNA) where: Base-Base interactions energy: -323.354 where: short stacking energy: -158.961 Base-Backbone interact. energy: 0.142 local terms energy: -199.402823 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -479.108042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.108042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.454808 (E_RNA) where: Base-Base interactions energy: -305.686 where: short stacking energy: -130.632 Base-Backbone interact. energy: 2.041 local terms energy: -175.809041 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -452.437068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.437068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.759604 (E_RNA) where: Base-Base interactions energy: -283.072 where: short stacking energy: -129.641 Base-Backbone interact. energy: 2.816 local terms energy: -172.503809 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -409.683502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.683502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.116399 (E_RNA) where: Base-Base interactions energy: -228.290 where: short stacking energy: -108.595 Base-Backbone interact. energy: -1.528 local terms energy: -180.299005 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -24.125 Dist. restrs. and SS energy: 0.433 (S_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: 84 Temperature: 1.350000 Total energy: -365.241296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.241296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.833753 (E_RNA) where: Base-Base interactions energy: -202.642 where: short stacking energy: -96.540 Base-Backbone interact. energy: 0.873 local terms energy: -164.064741 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -9.434 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -791.150097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.150097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.406886 (E_RNA) where: Base-Base interactions energy: -558.713 where: short stacking energy: -221.642 Base-Backbone interact. energy: 1.119 local terms energy: -233.813137 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -64.688 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. 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: -800.892148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.892148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.069679 (E_RNA) where: Base-Base interactions energy: -553.988 where: short stacking energy: -234.566 Base-Backbone interact. energy: -0.917 local terms energy: -246.164220 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -67.649 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -688.327094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.327094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.333943 (E_RNA) where: Base-Base interactions energy: -463.435 where: short stacking energy: -199.674 Base-Backbone interact. energy: -0.599 local terms energy: -225.300160 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -53.558 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. 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: -619.338291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.338291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.685140 (E_RNA) where: Base-Base interactions energy: -406.076 where: short stacking energy: -190.765 Base-Backbone interact. energy: 0.366 local terms energy: -213.974677 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.347 (S_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: 85 Temperature: 1.100000 Total energy: -592.169788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.574727 (E_RNA) where: Base-Base interactions energy: -370.310 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.757 local terms energy: -221.507463 where: bonds (distance) C4'-P energy: -52.060 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.405 (S_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: 85 Temperature: 1.150000 Total energy: -507.015786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.015786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.057299 (E_RNA) where: Base-Base interactions energy: -310.389 where: short stacking energy: -130.026 Base-Backbone interact. energy: -0.085 local terms energy: -196.583667 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -504.497167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.497167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.690821 (E_RNA) where: Base-Base interactions energy: -304.772 where: short stacking energy: -154.095 Base-Backbone interact. energy: -0.667 local terms energy: -199.251924 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -435.742888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.742888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.016959 (E_RNA) where: Base-Base interactions energy: -266.398 where: short stacking energy: -104.448 Base-Backbone interact. energy: -0.600 local terms energy: -169.019114 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -406.504161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.504161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.351196 (E_RNA) where: Base-Base interactions energy: -239.701 where: short stacking energy: -97.112 Base-Backbone interact. energy: -0.486 local terms energy: -167.164222 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.847 (S_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: 85 Temperature: 1.350000 Total energy: -328.557844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.557844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.425340 (E_RNA) where: Base-Base interactions energy: -172.704 where: short stacking energy: -86.009 Base-Backbone interact. energy: 0.725 local terms energy: -159.446775 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. 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: -819.284487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.284487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.637044 (E_RNA) where: Base-Base interactions energy: -568.508 where: short stacking energy: -229.356 Base-Backbone interact. energy: 0.441 local terms energy: -251.569556 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -69.900 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -781.554302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.554302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.938972 (E_RNA) where: Base-Base interactions energy: -534.605 where: short stacking energy: -222.127 Base-Backbone interact. energy: -0.191 local terms energy: -247.142964 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -64.457 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -654.500765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.500765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.700814 (E_RNA) where: Base-Base interactions energy: -424.565 where: short stacking energy: -188.661 Base-Backbone interact. energy: -1.285 local terms energy: -228.851659 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -717.939033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.939033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.942545 (E_RNA) where: Base-Base interactions energy: -495.751 where: short stacking energy: -211.354 Base-Backbone interact. energy: -0.539 local terms energy: -222.652033 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 1.004 (S_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: 86 Temperature: 1.100000 Total energy: -588.884090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.884090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.541725 (E_RNA) where: Base-Base interactions energy: -374.393 where: short stacking energy: -169.582 Base-Backbone interact. energy: 0.271 local terms energy: -215.419839 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.658 (S_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: 86 Temperature: 1.150000 Total energy: -532.033827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.033827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.505006 (E_RNA) where: Base-Base interactions energy: -328.645 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.592 local terms energy: -203.268577 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -513.387211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.387211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.619066 (E_RNA) where: Base-Base interactions energy: -323.839 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.059 local terms energy: -191.720533 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -436.223577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.223577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.393470 (E_RNA) where: Base-Base interactions energy: -260.169 where: short stacking energy: -119.143 Base-Backbone interact. energy: 0.229 local terms energy: -177.453447 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -424.751286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.751286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.302397 (E_RNA) where: Base-Base interactions energy: -262.146 where: short stacking energy: -110.313 Base-Backbone interact. energy: -0.411 local terms energy: -162.744654 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.551 (S_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: 86 Temperature: 1.350000 Total energy: -337.297738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.297738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.554497 (E_RNA) where: Base-Base interactions energy: -203.089 where: short stacking energy: -83.739 Base-Backbone interact. energy: -2.468 local terms energy: -131.997254 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -5.189 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. 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: -813.521973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.521973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.402106 (E_RNA) where: Base-Base interactions energy: -574.058 where: short stacking energy: -238.657 Base-Backbone interact. energy: 0.058 local terms energy: -240.402387 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -67.657 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -758.513913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.513913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.157604 (E_RNA) where: Base-Base interactions energy: -506.261 where: short stacking energy: -209.983 Base-Backbone interact. energy: -0.047 local terms energy: -252.849187 where: bonds (distance) C4'-P energy: -54.861 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -66.255 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -663.278697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.278697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.313837 (E_RNA) where: Base-Base interactions energy: -444.387 where: short stacking energy: -191.695 Base-Backbone interact. energy: 3.177 local terms energy: -222.103862 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.035 (S_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: 87 Temperature: 1.050000 Total energy: -729.178069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.178069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.431140 (E_RNA) where: Base-Base interactions energy: -514.353 where: short stacking energy: -211.514 Base-Backbone interact. energy: -0.589 local terms energy: -215.489642 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -57.490 Dist. restrs. and SS energy: 1.253 (S_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: 87 Temperature: 1.100000 Total energy: -604.133718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.133718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.588371 (E_RNA) where: Base-Base interactions energy: -385.867 where: short stacking energy: -182.128 Base-Backbone interact. energy: -1.129 local terms energy: -217.592995 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. 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: -571.510106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.510106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.892244 (E_RNA) where: Base-Base interactions energy: -365.783 where: short stacking energy: -158.532 Base-Backbone interact. energy: 0.497 local terms energy: -206.605897 where: bonds (distance) C4'-P energy: -52.274 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 0.382 (S_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: 87 Temperature: 1.200000 Total energy: -523.298189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.298189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.842296 (E_RNA) where: Base-Base interactions energy: -326.169 where: short stacking energy: -154.830 Base-Backbone interact. energy: 0.177 local terms energy: -197.849591 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -456.712307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.712307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.556312 (E_RNA) where: Base-Base interactions energy: -285.868 where: short stacking energy: -143.935 Base-Backbone interact. energy: -1.422 local terms energy: -170.266775 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -436.912129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.912129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.329734 (E_RNA) where: Base-Base interactions energy: -253.373 where: short stacking energy: -114.762 Base-Backbone interact. energy: -0.620 local terms energy: -183.336914 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.418 (S_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: 87 Temperature: 1.350000 Total energy: -327.524187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.524187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.131678 (E_RNA) where: Base-Base interactions energy: -200.678 where: short stacking energy: -103.012 Base-Backbone interact. energy: -0.555 local terms energy: -126.899237 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -11.239 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. 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: -830.402286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.402286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.993908 (E_RNA) where: Base-Base interactions energy: -574.689 where: short stacking energy: -246.289 Base-Backbone interact. energy: -1.669 local terms energy: -254.635936 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -72.657 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -765.364691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.364691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.374481 (E_RNA) where: Base-Base interactions energy: -525.925 where: short stacking energy: -221.238 Base-Backbone interact. energy: -1.793 local terms energy: -237.656876 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -739.264827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.264827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.063759 (E_RNA) where: Base-Base interactions energy: -509.309 where: short stacking energy: -201.020 Base-Backbone interact. energy: -0.553 local terms energy: -230.201753 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. 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: -663.073902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.073902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.082599 (E_RNA) where: Base-Base interactions energy: -414.436 where: short stacking energy: -201.052 Base-Backbone interact. energy: -1.797 local terms energy: -246.849278 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -63.015 Dist. restrs. and SS energy: 0.009 (S_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: 88 Temperature: 1.100000 Total energy: -572.757965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.757965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.820948 (E_RNA) where: Base-Base interactions energy: -385.162 where: short stacking energy: -149.392 Base-Backbone interact. energy: -0.476 local terms energy: -187.182751 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -583.751302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.751302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.536626 (E_RNA) where: Base-Base interactions energy: -373.492 where: short stacking energy: -157.675 Base-Backbone interact. energy: 2.871 local terms energy: -213.915812 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.785 (S_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: 88 Temperature: 1.200000 Total energy: -502.279732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.279732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.551476 (E_RNA) where: Base-Base interactions energy: -315.295 where: short stacking energy: -145.558 Base-Backbone interact. energy: -0.048 local terms energy: -187.207923 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -472.172225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.172225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.598899 (E_RNA) where: Base-Base interactions energy: -302.665 where: short stacking energy: -126.042 Base-Backbone interact. energy: 2.188 local terms energy: -172.122319 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -414.001385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.001385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.179789 (E_RNA) where: Base-Base interactions energy: -268.436 where: short stacking energy: -122.383 Base-Backbone interact. energy: 0.155 local terms energy: -145.898420 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -14.419 Dist. restrs. and SS energy: 0.178 (S_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: 88 Temperature: 1.350000 Total energy: -328.479308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.479308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.293687 (E_RNA) where: Base-Base interactions energy: -203.774 where: short stacking energy: -96.943 Base-Backbone interact. energy: 0.971 local terms energy: -139.490872 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 13.814 (S_DIST_RNA) chem. 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: -821.447884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.447884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.796214 (E_RNA) where: Base-Base interactions energy: -584.085 where: short stacking energy: -241.976 Base-Backbone interact. energy: -1.327 local terms energy: -236.384341 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -67.852 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -753.576178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.576178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.754272 (E_RNA) where: Base-Base interactions energy: -494.657 where: short stacking energy: -192.675 Base-Backbone interact. energy: -1.092 local terms energy: -259.004986 where: bonds (distance) C4'-P energy: -56.492 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: 1.178 (S_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: 89 Temperature: 1.000000 Total energy: -751.498374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.498374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.840623 (E_RNA) where: Base-Base interactions energy: -512.765 where: short stacking energy: -214.017 Base-Backbone interact. energy: -1.277 local terms energy: -237.799239 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -58.586 Dist. restrs. and SS energy: 0.342 (S_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: 89 Temperature: 1.050000 Total energy: -574.523853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.523853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.810711 (E_RNA) where: Base-Base interactions energy: -393.972 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.270 local terms energy: -180.568406 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -606.399040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.399040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.661760 (E_RNA) where: Base-Base interactions energy: -398.032 where: short stacking energy: -184.833 Base-Backbone interact. energy: 1.235 local terms energy: -209.865440 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -590.230703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.230703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.475102 (E_RNA) where: Base-Base interactions energy: -391.557 where: short stacking energy: -168.999 Base-Backbone interact. energy: 5.976 local terms energy: -204.893920 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.244 (S_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: 89 Temperature: 1.200000 Total energy: -544.279195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.279195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.682805 (E_RNA) where: Base-Base interactions energy: -352.665 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.410 local terms energy: -191.608239 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -473.790517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.790517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.125440 (E_RNA) where: Base-Base interactions energy: -297.460 where: short stacking energy: -138.931 Base-Backbone interact. energy: -0.682 local terms energy: -175.983343 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -394.913579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.913579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.057865 (E_RNA) where: Base-Base interactions energy: -236.494 where: short stacking energy: -101.621 Base-Backbone interact. energy: -0.704 local terms energy: -158.859459 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 1.144 (S_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: 89 Temperature: 1.350000 Total energy: -362.909615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.909615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.183407 (E_RNA) where: Base-Base interactions energy: -212.297 where: short stacking energy: -91.704 Base-Backbone interact. energy: -1.231 local terms energy: -149.655294 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. 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: -825.755371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.755371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.941743 (E_RNA) where: Base-Base interactions energy: -570.143 where: short stacking energy: -239.859 Base-Backbone interact. energy: -1.287 local terms energy: -254.512324 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -69.133 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -761.588629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.588629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.629888 (E_RNA) where: Base-Base interactions energy: -523.674 where: short stacking energy: -219.485 Base-Backbone interact. energy: 3.369 local terms energy: -241.324750 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -55.715 Dist. restrs. and SS energy: 0.041 (S_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: 90 Temperature: 1.000000 Total energy: -749.569436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.569436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.790691 (E_RNA) where: Base-Base interactions energy: -516.741 where: short stacking energy: -209.844 Base-Backbone interact. energy: -2.009 local terms energy: -231.040097 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: 0.221 (S_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: 90 Temperature: 1.050000 Total energy: -587.173117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.173117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.448666 (E_RNA) where: Base-Base interactions energy: -377.989 where: short stacking energy: -151.966 Base-Backbone interact. energy: -1.529 local terms energy: -207.930614 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. 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: -602.667430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.667430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.481643 (E_RNA) where: Base-Base interactions energy: -395.339 where: short stacking energy: -172.960 Base-Backbone interact. energy: 3.563 local terms energy: -211.705660 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -583.822341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.822341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.271945 (E_RNA) where: Base-Base interactions energy: -383.726 where: short stacking energy: -168.297 Base-Backbone interact. energy: 2.336 local terms energy: -202.882159 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.450 (S_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: 90 Temperature: 1.200000 Total energy: -538.321198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.321198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.913064 (E_RNA) where: Base-Base interactions energy: -338.167 where: short stacking energy: -131.488 Base-Backbone interact. energy: -1.043 local terms energy: -199.702615 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -402.127387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.127387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.925377 (E_RNA) where: Base-Base interactions energy: -234.954 where: short stacking energy: -120.123 Base-Backbone interact. energy: -0.032 local terms energy: -167.940064 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -419.002685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.002685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.534237 (E_RNA) where: Base-Base interactions energy: -238.994 where: short stacking energy: -108.678 Base-Backbone interact. energy: -1.285 local terms energy: -179.255618 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.532 (S_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: 90 Temperature: 1.350000 Total energy: -365.341902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.341902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.490897 (E_RNA) where: Base-Base interactions energy: -229.641 where: short stacking energy: -115.201 Base-Backbone interact. energy: -2.454 local terms energy: -133.395521 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -18.909 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. 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: -808.642286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.642286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.924732 (E_RNA) where: Base-Base interactions energy: -563.996 where: short stacking energy: -229.858 Base-Backbone interact. energy: -0.427 local terms energy: -244.502094 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -67.584 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -788.248222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.248222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.712645 (E_RNA) where: Base-Base interactions energy: -527.890 where: short stacking energy: -230.197 Base-Backbone interact. energy: 1.607 local terms energy: -262.429475 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -68.807 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. 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: -767.239952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.239952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.422807 (E_RNA) where: Base-Base interactions energy: -520.731 where: short stacking energy: -213.180 Base-Backbone interact. energy: -0.286 local terms energy: -246.405469 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -59.331 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -616.532587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.532587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.982674 (E_RNA) where: Base-Base interactions energy: -414.897 where: short stacking energy: -188.893 Base-Backbone interact. energy: -1.422 local terms energy: -200.663518 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.450 (S_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: 91 Temperature: 1.100000 Total energy: -591.913647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.913647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.285860 (E_RNA) where: Base-Base interactions energy: -379.825 where: short stacking energy: -154.575 Base-Backbone interact. energy: -1.831 local terms energy: -210.629892 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.372 (S_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: 91 Temperature: 1.150000 Total energy: -552.116508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.116508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.299235 (E_RNA) where: Base-Base interactions energy: -344.957 where: short stacking energy: -152.692 Base-Backbone interact. energy: 1.991 local terms energy: -209.333615 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -508.012247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.012247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.128294 (E_RNA) where: Base-Base interactions energy: -323.526 where: short stacking energy: -155.556 Base-Backbone interact. energy: 0.854 local terms energy: -185.456164 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -434.366419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.366419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.764127 (E_RNA) where: Base-Base interactions energy: -258.713 where: short stacking energy: -121.263 Base-Backbone interact. energy: -1.610 local terms energy: -174.440985 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -16.112 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -354.462075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.462075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.046296 (E_RNA) where: Base-Base interactions energy: -189.597 where: short stacking energy: -85.192 Base-Backbone interact. energy: -1.640 local terms energy: -163.809000 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.584 (S_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: 91 Temperature: 1.350000 Total energy: -344.362666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.362666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.700030 (E_RNA) where: Base-Base interactions energy: -188.960 where: short stacking energy: -78.615 Base-Backbone interact. energy: -1.164 local terms energy: -154.575928 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. 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: -809.133583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.133583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.855017 (E_RNA) where: Base-Base interactions energy: -562.613 where: short stacking energy: -229.698 Base-Backbone interact. energy: -1.224 local terms energy: -246.017766 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -67.206 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -782.305716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.305716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.514939 (E_RNA) where: Base-Base interactions energy: -521.264 where: short stacking energy: -227.832 Base-Backbone interact. energy: -2.244 local terms energy: -259.007336 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -67.831 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -754.205742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.205742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.717670 (E_RNA) where: Base-Base interactions energy: -527.420 where: short stacking energy: -217.701 Base-Backbone interact. energy: -1.497 local terms energy: -225.800512 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -57.321 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -646.818050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.818050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.184161 (E_RNA) where: Base-Base interactions energy: -418.424 where: short stacking energy: -182.943 Base-Backbone interact. energy: -0.337 local terms energy: -228.423101 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.366 (S_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: 92 Temperature: 1.100000 Total energy: -602.555680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.555680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.925663 (E_RNA) where: Base-Base interactions energy: -400.232 where: short stacking energy: -171.430 Base-Backbone interact. energy: -2.073 local terms energy: -200.620126 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.370 (S_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: 92 Temperature: 1.150000 Total energy: -564.337114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.337114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.903666 (E_RNA) where: Base-Base interactions energy: -368.715 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.254 local terms energy: -195.934713 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -499.346879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.346879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.639578 (E_RNA) where: Base-Base interactions energy: -324.742 where: short stacking energy: -141.488 Base-Backbone interact. energy: -1.611 local terms energy: -173.286401 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -455.835231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.835231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.290432 (E_RNA) where: Base-Base interactions energy: -282.478 where: short stacking energy: -135.293 Base-Backbone interact. energy: -1.361 local terms energy: -172.451557 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 0.455 (S_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: 92 Temperature: 1.300000 Total energy: -380.797898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.797898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.352425 (E_RNA) where: Base-Base interactions energy: -222.771 where: short stacking energy: -115.025 Base-Backbone interact. energy: -0.551 local terms energy: -158.031106 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. 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: -356.207303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.207303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.773633 (E_RNA) where: Base-Base interactions energy: -202.606 where: short stacking energy: -106.937 Base-Backbone interact. energy: 2.814 local terms energy: -156.981866 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. 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: -818.336858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.336858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.714675 (E_RNA) where: Base-Base interactions energy: -557.923 where: short stacking energy: -225.613 Base-Backbone interact. energy: -1.786 local terms energy: -259.005333 where: bonds (distance) C4'-P energy: -58.169 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -69.578 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -773.183085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.183085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.393233 (E_RNA) where: Base-Base interactions energy: -523.291 where: short stacking energy: -224.572 Base-Backbone interact. energy: 0.863 local terms energy: -250.965196 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -63.372 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -743.377463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.377463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.840520 (E_RNA) where: Base-Base interactions energy: -503.522 where: short stacking energy: -206.296 Base-Backbone interact. energy: 1.352 local terms energy: -241.669889 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -59.861 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -643.130677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.130677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.130677 (E_RNA) where: Base-Base interactions energy: -430.926 where: short stacking energy: -173.938 Base-Backbone interact. energy: -0.583 local terms energy: -211.621834 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -573.900409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.900409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.090144 (E_RNA) where: Base-Base interactions energy: -377.325 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.162 local terms energy: -196.602590 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.190 (S_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: 93 Temperature: 1.150000 Total energy: -558.256806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.256806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.462106 (E_RNA) where: Base-Base interactions energy: -361.166 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.102 local terms energy: -197.193533 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -489.785166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.785166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.102339 (E_RNA) where: Base-Base interactions energy: -291.922 where: short stacking energy: -136.030 Base-Backbone interact. energy: -2.067 local terms energy: -196.113229 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -464.959361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.959361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.296940 (E_RNA) where: Base-Base interactions energy: -277.795 where: short stacking energy: -141.665 Base-Backbone interact. energy: 0.745 local terms energy: -188.246712 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 0.338 (S_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: -336.098796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.098796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.578929 (E_RNA) where: Base-Base interactions energy: -181.038 where: short stacking energy: -103.959 Base-Backbone interact. energy: 0.450 local terms energy: -156.990664 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. 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: -332.125231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.125231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.663467 (E_RNA) where: Base-Base interactions energy: -197.497 where: short stacking energy: -89.509 Base-Backbone interact. energy: -1.207 local terms energy: -133.959738 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. 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: -805.753960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.753960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.422240 (E_RNA) where: Base-Base interactions energy: -551.215 where: short stacking energy: -241.700 Base-Backbone interact. energy: 2.504 local terms energy: -257.711318 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -776.880668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.880668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.724247 (E_RNA) where: Base-Base interactions energy: -531.057 where: short stacking energy: -225.823 Base-Backbone interact. energy: -2.103 local terms energy: -244.563453 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -65.534 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -733.791569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.791569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.308792 (E_RNA) where: Base-Base interactions energy: -495.054 where: short stacking energy: -194.563 Base-Backbone interact. energy: -1.145 local terms energy: -238.109292 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -639.176027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.176027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.399495 (E_RNA) where: Base-Base interactions energy: -415.590 where: short stacking energy: -179.737 Base-Backbone interact. energy: -0.671 local terms energy: -223.138450 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -598.754309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.754309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.320202 (E_RNA) where: Base-Base interactions energy: -401.017 where: short stacking energy: -183.257 Base-Backbone interact. energy: -0.997 local terms energy: -197.305755 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -555.217130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.217130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.056946 (E_RNA) where: Base-Base interactions energy: -357.748 where: short stacking energy: -153.966 Base-Backbone interact. energy: -1.689 local terms energy: -196.619864 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -485.392825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.392825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.780261 (E_RNA) where: Base-Base interactions energy: -298.036 where: short stacking energy: -142.595 Base-Backbone interact. energy: -0.866 local terms energy: -186.878320 where: bonds (distance) C4'-P energy: -54.931 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -464.559982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.559982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.760019 (E_RNA) where: Base-Base interactions energy: -274.476 where: short stacking energy: -128.338 Base-Backbone interact. energy: 0.392 local terms energy: -190.676500 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -388.598130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.598130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.790155 (E_RNA) where: Base-Base interactions energy: -237.654 where: short stacking energy: -116.374 Base-Backbone interact. energy: -2.452 local terms energy: -148.683647 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -16.481 Dist. restrs. and SS energy: 0.192 (S_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: 94 Temperature: 1.350000 Total energy: -318.147645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.147645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.134166 (E_RNA) where: Base-Base interactions energy: -166.057 where: short stacking energy: -67.106 Base-Backbone interact. energy: 5.450 local terms energy: -158.527369 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: 0.166 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. 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: -814.370169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.370169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.417722 (E_RNA) where: Base-Base interactions energy: -556.278 where: short stacking energy: -226.244 Base-Backbone interact. energy: -0.187 local terms energy: -257.952784 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -62.240 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -768.825152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.825152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.125043 (E_RNA) where: Base-Base interactions energy: -523.704 where: short stacking energy: -232.653 Base-Backbone interact. energy: 0.542 local terms energy: -245.962674 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -63.032 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -744.644630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.644630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.344055 (E_RNA) where: Base-Base interactions energy: -509.266 where: short stacking energy: -193.174 Base-Backbone interact. energy: -0.884 local terms energy: -235.194065 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -59.211 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -607.255978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.255978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.634635 (E_RNA) where: Base-Base interactions energy: -395.533 where: short stacking energy: -176.277 Base-Backbone interact. energy: -0.122 local terms energy: -211.979799 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -593.882802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.882802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.956226 (E_RNA) where: Base-Base interactions energy: -381.232 where: short stacking energy: -178.793 Base-Backbone interact. energy: 0.740 local terms energy: -214.463920 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -502.881852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.881852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.081238 (E_RNA) where: Base-Base interactions energy: -295.287 where: short stacking energy: -139.457 Base-Backbone interact. energy: -3.574 local terms energy: -204.220246 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. 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: -508.523568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.523568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.389302 (E_RNA) where: Base-Base interactions energy: -316.804 where: short stacking energy: -139.231 Base-Backbone interact. energy: 5.289 local terms energy: -197.874061 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -465.016352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.016352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.998366 (E_RNA) where: Base-Base interactions energy: -292.924 where: short stacking energy: -128.781 Base-Backbone interact. energy: 0.234 local terms energy: -173.308719 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -402.487357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.487357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.659119 (E_RNA) where: Base-Base interactions energy: -242.201 where: short stacking energy: -118.851 Base-Backbone interact. energy: -2.110 local terms energy: -158.348216 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 0.172 (S_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: 95 Temperature: 1.350000 Total energy: -304.536367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.536367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.399546 (E_RNA) where: Base-Base interactions energy: -168.645 where: short stacking energy: -95.850 Base-Backbone interact. energy: -0.656 local terms energy: -143.099095 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -11.463 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. 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: -818.862340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.862340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.897493 (E_RNA) where: Base-Base interactions energy: -573.217 where: short stacking energy: -247.262 Base-Backbone interact. energy: -0.479 local terms energy: -245.201367 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -770.723773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.723773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.092193 (E_RNA) where: Base-Base interactions energy: -531.719 where: short stacking energy: -216.313 Base-Backbone interact. energy: -1.196 local terms energy: -238.177042 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -61.464 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -741.984758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.984758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.557849 (E_RNA) where: Base-Base interactions energy: -511.483 where: short stacking energy: -213.195 Base-Backbone interact. energy: -0.710 local terms energy: -230.364930 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -54.841 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -639.884456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.884456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.056973 (E_RNA) where: Base-Base interactions energy: -414.305 where: short stacking energy: -178.746 Base-Backbone interact. energy: -1.486 local terms energy: -224.266406 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -593.902736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.902736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.009157 (E_RNA) where: Base-Base interactions energy: -380.553 where: short stacking energy: -154.619 Base-Backbone interact. energy: 0.901 local terms energy: -214.357127 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -29.387 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -563.970167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.970167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.790554 (E_RNA) where: Base-Base interactions energy: -345.191 where: short stacking energy: -182.226 Base-Backbone interact. energy: -0.194 local terms energy: -219.405033 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -525.524297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.524297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.549011 (E_RNA) where: Base-Base interactions energy: -333.692 where: short stacking energy: -156.362 Base-Backbone interact. energy: -2.060 local terms energy: -189.796477 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -498.252853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.252853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.783822 (E_RNA) where: Base-Base interactions energy: -323.169 where: short stacking energy: -125.363 Base-Backbone interact. energy: -0.933 local terms energy: -174.681951 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. 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: -385.744093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.744093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.024406 (E_RNA) where: Base-Base interactions energy: -223.163 where: short stacking energy: -94.400 Base-Backbone interact. energy: -1.031 local terms energy: -161.831059 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -12.265 Dist. restrs. and SS energy: 0.280 (S_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: -312.163265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.163265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.268679 (E_RNA) where: Base-Base interactions energy: -178.839 where: short stacking energy: -85.113 Base-Backbone interact. energy: 5.216 local terms energy: -138.645281 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -8.635 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. 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: -816.530712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.530712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.988434 (E_RNA) where: Base-Base interactions energy: -558.896 where: short stacking energy: -232.351 Base-Backbone interact. energy: -1.541 local terms energy: -256.551904 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -67.245 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -756.489924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.489924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.907569 (E_RNA) where: Base-Base interactions energy: -515.655 where: short stacking energy: -217.860 Base-Backbone interact. energy: -1.012 local terms energy: -240.240800 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -58.064 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -55.634 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -747.877718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.877718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.714736 (E_RNA) where: Base-Base interactions energy: -524.333 where: short stacking energy: -230.029 Base-Backbone interact. energy: -0.929 local terms energy: -223.453163 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -65.220 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -640.664929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.664929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.759566 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -182.375 Base-Backbone interact. energy: 0.334 local terms energy: -216.239423 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -609.791919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.791919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.031695 (E_RNA) where: Base-Base interactions energy: -392.661 where: short stacking energy: -177.419 Base-Backbone interact. energy: -2.041 local terms energy: -215.330475 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -570.211936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.211936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.665183 (E_RNA) where: Base-Base interactions energy: -364.190 where: short stacking energy: -171.507 Base-Backbone interact. energy: 0.457 local terms energy: -206.932059 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -460.434562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.434562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.951211 (E_RNA) where: Base-Base interactions energy: -277.860 where: short stacking energy: -134.834 Base-Backbone interact. energy: -2.076 local terms energy: -181.015600 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -520.811051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.811051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.782121 (E_RNA) where: Base-Base interactions energy: -350.773 where: short stacking energy: -149.159 Base-Backbone interact. energy: 1.663 local terms energy: -172.672106 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. 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: -414.414982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.414982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.996007 (E_RNA) where: Base-Base interactions energy: -239.425 where: short stacking energy: -114.032 Base-Backbone interact. energy: -0.585 local terms energy: -174.985734 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 0.581 (S_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: -317.629960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.629960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.654241 (E_RNA) where: Base-Base interactions energy: -188.065 where: short stacking energy: -86.894 Base-Backbone interact. energy: -0.213 local terms energy: -129.376687 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -815.797818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.797818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.028875 (E_RNA) where: Base-Base interactions energy: -555.404 where: short stacking energy: -233.357 Base-Backbone interact. energy: -1.448 local terms energy: -259.177275 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -62.295 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -771.107208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.107208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.143444 (E_RNA) where: Base-Base interactions energy: -525.197 where: short stacking energy: -211.055 Base-Backbone interact. energy: -0.237 local terms energy: -246.709151 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -59.413 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -744.785312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.785312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.393854 (E_RNA) where: Base-Base interactions energy: -506.216 where: short stacking energy: -213.963 Base-Backbone interact. energy: -0.807 local terms energy: -238.371370 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -59.936 Dist. restrs. and SS energy: 0.609 (S_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: 98 Temperature: 1.050000 Total energy: -629.028453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.028453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.826493 (E_RNA) where: Base-Base interactions energy: -402.111 where: short stacking energy: -184.290 Base-Backbone interact. energy: 0.416 local terms energy: -228.131400 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -604.342696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.342696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.844074 (E_RNA) where: Base-Base interactions energy: -394.934 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.498 local terms energy: -209.412145 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -574.623401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.623401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132499 (E_RNA) where: Base-Base interactions energy: -385.321 where: short stacking energy: -162.205 Base-Backbone interact. energy: 1.934 local terms energy: -191.746176 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. 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: -512.172582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.172582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.363297 (E_RNA) where: Base-Base interactions energy: -317.561 where: short stacking energy: -132.009 Base-Backbone interact. energy: -1.486 local terms energy: -193.316504 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -455.501939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.501939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.768212 (E_RNA) where: Base-Base interactions energy: -283.044 where: short stacking energy: -111.107 Base-Backbone interact. energy: 4.461 local terms energy: -177.185131 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -420.485122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.485122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.055644 (E_RNA) where: Base-Base interactions energy: -246.895 where: short stacking energy: -111.876 Base-Backbone interact. energy: -0.801 local terms energy: -173.359296 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.571 (S_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: 98 Temperature: 1.350000 Total energy: -350.744093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.744093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.020034 (E_RNA) where: Base-Base interactions energy: -198.662 where: short stacking energy: -84.264 Base-Backbone interact. energy: -0.867 local terms energy: -151.490995 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -824.034215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.034215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.106999 (E_RNA) where: Base-Base interactions energy: -572.394 where: short stacking energy: -212.567 Base-Backbone interact. energy: -1.603 local terms energy: -250.109907 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -70.205 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -746.580686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.580686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.890272 (E_RNA) where: Base-Base interactions energy: -507.630 where: short stacking energy: -216.939 Base-Backbone interact. energy: -0.673 local terms energy: -238.587176 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -59.802 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -739.843123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.843123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.193852 (E_RNA) where: Base-Base interactions energy: -506.990 where: short stacking energy: -205.042 Base-Backbone interact. energy: 1.712 local terms energy: -234.916407 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -56.387 Dist. restrs. and SS energy: 0.351 (S_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: 99 Temperature: 1.050000 Total energy: -651.592010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.592010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.993851 (E_RNA) where: Base-Base interactions energy: -411.805 where: short stacking energy: -196.820 Base-Backbone interact. energy: -0.297 local terms energy: -239.892571 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -58.395 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -601.060068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.060068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.248672 (E_RNA) where: Base-Base interactions energy: -395.317 where: short stacking energy: -173.570 Base-Backbone interact. energy: -2.230 local terms energy: -203.701274 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -589.739439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.739439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.343675 (E_RNA) where: Base-Base interactions energy: -401.813 where: short stacking energy: -181.323 Base-Backbone interact. energy: -1.289 local terms energy: -187.241586 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. 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: -493.506413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.506413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.405860 (E_RNA) where: Base-Base interactions energy: -325.384 where: short stacking energy: -131.397 Base-Backbone interact. energy: -1.481 local terms energy: -167.540525 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -457.408331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.408331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.920460 (E_RNA) where: Base-Base interactions energy: -281.274 where: short stacking energy: -123.931 Base-Backbone interact. energy: -0.498 local terms energy: -176.149095 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -431.035544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.035544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.261195 (E_RNA) where: Base-Base interactions energy: -271.457 where: short stacking energy: -125.460 Base-Backbone interact. energy: 0.946 local terms energy: -160.750761 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.226 (S_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: 99 Temperature: 1.350000 Total energy: -365.346827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.346827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.902944 (E_RNA) where: Base-Base interactions energy: -215.408 where: short stacking energy: -82.610 Base-Backbone interact. energy: 1.525 local terms energy: -152.019569 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -5.048 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. 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: -812.060721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.060721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.457650 (E_RNA) where: Base-Base interactions energy: -559.994 where: short stacking energy: -226.869 Base-Backbone interact. energy: -0.021 local terms energy: -252.442145 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -64.588 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -767.389792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.389792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.487901 (E_RNA) where: Base-Base interactions energy: -527.809 where: short stacking energy: -224.841 Base-Backbone interact. energy: 0.551 local terms energy: -240.229462 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -53.372 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -63.236 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -724.536209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.536209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.045940 (E_RNA) where: Base-Base interactions energy: -498.739 where: short stacking energy: -196.572 Base-Backbone interact. energy: -1.131 local terms energy: -225.175985 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.510 (S_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: 100 Temperature: 1.050000 Total energy: -641.176751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.176751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.622446 (E_RNA) where: Base-Base interactions energy: -418.368 where: short stacking energy: -189.360 Base-Backbone interact. energy: -0.522 local terms energy: -222.733127 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. 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: -612.647369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.647369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.283577 (E_RNA) where: Base-Base interactions energy: -390.796 where: short stacking energy: -182.684 Base-Backbone interact. energy: -1.307 local terms energy: -221.180293 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -533.540072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.540072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.785540 (E_RNA) where: Base-Base interactions energy: -331.907 where: short stacking energy: -161.474 Base-Backbone interact. energy: -1.698 local terms energy: -200.180303 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. 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: -520.346706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.346706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.468830 (E_RNA) where: Base-Base interactions energy: -326.884 where: short stacking energy: -143.031 Base-Backbone interact. energy: -1.355 local terms energy: -192.229738 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -455.768381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.768381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.194137 (E_RNA) where: Base-Base interactions energy: -286.652 where: short stacking energy: -124.395 Base-Backbone interact. energy: -0.098 local terms energy: -169.444179 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. 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: -416.623565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.623565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.962069 (E_RNA) where: Base-Base interactions energy: -261.960 where: short stacking energy: -114.905 Base-Backbone interact. energy: 0.334 local terms energy: -157.336708 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 2.339 (S_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: -367.132219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.132219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.521985 (E_RNA) where: Base-Base interactions energy: -207.067 where: short stacking energy: -95.823 Base-Backbone interact. energy: -0.870 local terms energy: -159.585062 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -16.041 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. 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: -816.545407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.545407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.634996 (E_RNA) where: Base-Base interactions energy: -554.277 where: short stacking energy: -228.184 Base-Backbone interact. energy: -2.720 local terms energy: -259.637722 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -56.845 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -64.730 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -737.631253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.631253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.765929 (E_RNA) where: Base-Base interactions energy: -504.729 where: short stacking energy: -208.152 Base-Backbone interact. energy: -0.553 local terms energy: -232.483958 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -726.583501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.583501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.123373 (E_RNA) where: Base-Base interactions energy: -487.898 where: short stacking energy: -195.246 Base-Backbone interact. energy: -0.602 local terms energy: -238.623111 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -63.168 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -624.128131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.128131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.367957 (E_RNA) where: Base-Base interactions energy: -415.579 where: short stacking energy: -179.971 Base-Backbone interact. energy: 0.035 local terms energy: -208.823790 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -585.171771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.171771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.748570 (E_RNA) where: Base-Base interactions energy: -376.081 where: short stacking energy: -173.636 Base-Backbone interact. energy: 0.214 local terms energy: -209.881922 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -537.451910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.451910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.793067 (E_RNA) where: Base-Base interactions energy: -341.349 where: short stacking energy: -152.872 Base-Backbone interact. energy: 0.039 local terms energy: -196.482653 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -534.894688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.894688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.328726 (E_RNA) where: Base-Base interactions energy: -342.697 where: short stacking energy: -141.989 Base-Backbone interact. energy: -0.592 local terms energy: -192.040358 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -466.914700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.914700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.216214 (E_RNA) where: Base-Base interactions energy: -307.488 where: short stacking energy: -141.508 Base-Backbone interact. energy: -0.637 local terms energy: -159.091120 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. 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: -452.225780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.225780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.407543 (E_RNA) where: Base-Base interactions energy: -302.007 where: short stacking energy: -128.031 Base-Backbone interact. energy: 0.558 local terms energy: -150.958946 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -19.066 Dist. restrs. and SS energy: 0.182 (S_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: -341.837912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.837912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.907861 (E_RNA) where: Base-Base interactions energy: -204.588 where: short stacking energy: -98.079 Base-Backbone interact. energy: -0.371 local terms energy: -137.948577 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -9.617 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. 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: -830.691698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.691698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.820482 (E_RNA) where: Base-Base interactions energy: -579.849 where: short stacking energy: -245.765 Base-Backbone interact. energy: 1.845 local terms energy: -252.816270 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -65.991 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -756.918342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.918342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.987282 (E_RNA) where: Base-Base interactions energy: -514.417 where: short stacking energy: -210.705 Base-Backbone interact. energy: -1.301 local terms energy: -241.268883 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -58.856 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -741.841959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.841959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.102458 (E_RNA) where: Base-Base interactions energy: -501.839 where: short stacking energy: -213.251 Base-Backbone interact. energy: 2.134 local terms energy: -242.397996 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -55.683 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -606.805510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.805510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.565654 (E_RNA) where: Base-Base interactions energy: -402.268 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.683 local terms energy: -204.614392 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -604.593427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.593427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.189595 (E_RNA) where: Base-Base interactions energy: -404.761 where: short stacking energy: -178.325 Base-Backbone interact. energy: 0.413 local terms energy: -200.841728 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -512.700114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.700114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.819861 (E_RNA) where: Base-Base interactions energy: -310.639 where: short stacking energy: -134.517 Base-Backbone interact. energy: -1.080 local terms energy: -201.100696 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -550.644732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.644732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.037832 (E_RNA) where: Base-Base interactions energy: -342.937 where: short stacking energy: -157.587 Base-Backbone interact. energy: -1.134 local terms energy: -206.967337 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. 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: -457.398012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.398012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.514049 (E_RNA) where: Base-Base interactions energy: -263.239 where: short stacking energy: -112.743 Base-Backbone interact. energy: -0.669 local terms energy: -194.606564 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. 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: -439.197753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.197753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.922944 (E_RNA) where: Base-Base interactions energy: -263.373 where: short stacking energy: -108.189 Base-Backbone interact. energy: 1.270 local terms energy: -178.819795 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 1.725 (S_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: -362.789154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.789154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.351360 (E_RNA) where: Base-Base interactions energy: -191.128 where: short stacking energy: -92.609 Base-Backbone interact. energy: 0.077 local terms energy: -172.300023 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -11.847 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. 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: -815.437138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.437138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.447545 (E_RNA) where: Base-Base interactions energy: -566.869 where: short stacking energy: -239.985 Base-Backbone interact. energy: -0.937 local terms energy: -247.641279 where: bonds (distance) C4'-P energy: -53.800 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -65.351 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -757.679963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.679963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.249542 (E_RNA) where: Base-Base interactions energy: -513.204 where: short stacking energy: -203.220 Base-Backbone interact. energy: -1.238 local terms energy: -243.807513 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -56.367 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. 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: -736.185834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.185834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.441879 (E_RNA) where: Base-Base interactions energy: -509.128 where: short stacking energy: -210.506 Base-Backbone interact. energy: -2.499 local terms energy: -225.814411 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -57.601 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -629.744713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.744713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.935987 (E_RNA) where: Base-Base interactions energy: -417.195 where: short stacking energy: -181.737 Base-Backbone interact. energy: -1.231 local terms energy: -211.509757 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -56.304 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -617.744032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.744032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.971930 (E_RNA) where: Base-Base interactions energy: -395.659 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.419 local terms energy: -221.894575 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. 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: -529.084770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.084770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.565274 (E_RNA) where: Base-Base interactions energy: -338.030 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.605 local terms energy: -190.930697 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -495.023146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.023146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.244207 (E_RNA) where: Base-Base interactions energy: -308.921 where: short stacking energy: -123.835 Base-Backbone interact. energy: 0.283 local terms energy: -186.606053 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. 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: -454.320983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.320983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.327238 (E_RNA) where: Base-Base interactions energy: -275.902 where: short stacking energy: -111.736 Base-Backbone interact. energy: 0.131 local terms energy: -178.555734 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. 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: -444.411173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.411173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.837480 (E_RNA) where: Base-Base interactions energy: -296.449 where: short stacking energy: -131.364 Base-Backbone interact. energy: 0.884 local terms energy: -149.271580 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.426 (S_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: -344.666765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.666765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.896922 (E_RNA) where: Base-Base interactions energy: -209.236 where: short stacking energy: -105.057 Base-Backbone interact. energy: -0.161 local terms energy: -135.499936 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. 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: -821.401073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.401073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.500241 (E_RNA) where: Base-Base interactions energy: -557.829 where: short stacking energy: -237.058 Base-Backbone interact. energy: -0.876 local terms energy: -262.795510 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -739.028847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.028847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.191782 (E_RNA) where: Base-Base interactions energy: -504.933 where: short stacking energy: -217.146 Base-Backbone interact. energy: 0.010 local terms energy: -234.269068 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -67.125 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. 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: -745.173051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.173051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.663070 (E_RNA) where: Base-Base interactions energy: -515.030 where: short stacking energy: -218.649 Base-Backbone interact. energy: -0.663 local terms energy: -229.970765 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -58.858 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -630.223532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.223532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.737881 (E_RNA) where: Base-Base interactions energy: -401.521 where: short stacking energy: -157.779 Base-Backbone interact. energy: -0.828 local terms energy: -228.389045 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.514 (S_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: 104 Temperature: 1.100000 Total energy: -618.469880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.469880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.967355 (E_RNA) where: Base-Base interactions energy: -399.217 where: short stacking energy: -172.827 Base-Backbone interact. energy: 0.678 local terms energy: -220.428477 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. 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: -548.312054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.312054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.490089 (E_RNA) where: Base-Base interactions energy: -377.879 where: short stacking energy: -155.680 Base-Backbone interact. energy: 3.350 local terms energy: -173.961398 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. 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: -471.491460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.491460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.635915 (E_RNA) where: Base-Base interactions energy: -303.637 where: short stacking energy: -138.915 Base-Backbone interact. energy: -2.382 local terms energy: -165.616335 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -451.098308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.098308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.380266 (E_RNA) where: Base-Base interactions energy: -263.334 where: short stacking energy: -129.521 Base-Backbone interact. energy: -0.851 local terms energy: -187.195181 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -460.783436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.783436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.093364 (E_RNA) where: Base-Base interactions energy: -285.907 where: short stacking energy: -120.574 Base-Backbone interact. energy: 1.917 local terms energy: -177.103630 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -54.742 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -350.693847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.693847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.902981 (E_RNA) where: Base-Base interactions energy: -203.905 where: short stacking energy: -88.459 Base-Backbone interact. energy: -1.016 local terms energy: -145.982079 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -8.012 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. 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: -810.649721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.649721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.937668 (E_RNA) where: Base-Base interactions energy: -554.220 where: short stacking energy: -235.887 Base-Backbone interact. energy: -0.833 local terms energy: -255.885146 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -68.069 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -772.877930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.877930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.280840 (E_RNA) where: Base-Base interactions energy: -532.737 where: short stacking energy: -227.999 Base-Backbone interact. energy: -0.858 local terms energy: -239.685869 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -61.753 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -743.484355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.484355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.509087 (E_RNA) where: Base-Base interactions energy: -507.813 where: short stacking energy: -201.046 Base-Backbone interact. energy: -1.224 local terms energy: -234.471641 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -59.093 Dist. restrs. and SS energy: 0.025 (S_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: 105 Temperature: 1.050000 Total energy: -620.485531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.485531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.754426 (E_RNA) where: Base-Base interactions energy: -404.834 where: short stacking energy: -177.522 Base-Backbone interact. energy: -0.638 local terms energy: -215.281858 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. 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: -616.038300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.038300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.295153 (E_RNA) where: Base-Base interactions energy: -401.824 where: short stacking energy: -168.669 Base-Backbone interact. energy: -1.751 local terms energy: -212.719595 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -572.704952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.704952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.832388 (E_RNA) where: Base-Base interactions energy: -384.890 where: short stacking energy: -154.551 Base-Backbone interact. energy: -1.051 local terms energy: -187.891655 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -473.530496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.530496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.684494 (E_RNA) where: Base-Base interactions energy: -276.186 where: short stacking energy: -114.279 Base-Backbone interact. energy: -1.265 local terms energy: -198.233228 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -455.573634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.573634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.804716 (E_RNA) where: Base-Base interactions energy: -285.224 where: short stacking energy: -151.452 Base-Backbone interact. energy: -0.751 local terms energy: -169.829801 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -425.438814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.438814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.032803 (E_RNA) where: Base-Base interactions energy: -244.980 where: short stacking energy: -112.794 Base-Backbone interact. energy: 0.268 local terms energy: -181.320757 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -330.933670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.933670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.501386 (E_RNA) where: Base-Base interactions energy: -204.757 where: short stacking energy: -92.272 Base-Backbone interact. energy: -1.468 local terms energy: -125.276381 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: 2.127 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. 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: -812.745049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.745049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.894698 (E_RNA) where: Base-Base interactions energy: -550.482 where: short stacking energy: -223.660 Base-Backbone interact. energy: -1.439 local terms energy: -260.973932 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -65.249 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -764.463487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.463487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.641936 (E_RNA) where: Base-Base interactions energy: -523.838 where: short stacking energy: -217.154 Base-Backbone interact. energy: -0.273 local terms energy: -240.531111 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -61.927 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -727.766055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.766055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.861891 (E_RNA) where: Base-Base interactions energy: -503.401 where: short stacking energy: -198.709 Base-Backbone interact. energy: 0.026 local terms energy: -224.485978 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.096 (S_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: 106 Temperature: 1.050000 Total energy: -669.870277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.870277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.197025 (E_RNA) where: Base-Base interactions energy: -450.374 where: short stacking energy: -183.258 Base-Backbone interact. energy: -0.130 local terms energy: -219.692801 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.327 (S_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: 106 Temperature: 1.100000 Total energy: -618.574739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.574739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.453832 (E_RNA) where: Base-Base interactions energy: -415.765 where: short stacking energy: -162.078 Base-Backbone interact. energy: -2.935 local terms energy: -200.753650 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. 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: -604.117567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.117567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.499595 (E_RNA) where: Base-Base interactions energy: -401.656 where: short stacking energy: -176.802 Base-Backbone interact. energy: 1.861 local terms energy: -204.704477 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -483.901806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.901806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.095769 (E_RNA) where: Base-Base interactions energy: -297.000 where: short stacking energy: -142.228 Base-Backbone interact. energy: 2.421 local terms energy: -189.517024 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -471.293616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.293616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.972560 (E_RNA) where: Base-Base interactions energy: -293.201 where: short stacking energy: -125.454 Base-Backbone interact. energy: -0.059 local terms energy: -178.712967 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -404.182079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.182079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.048521 (E_RNA) where: Base-Base interactions energy: -241.096 where: short stacking energy: -123.565 Base-Backbone interact. energy: 1.874 local terms energy: -165.826068 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -332.929087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.929087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.270056 (E_RNA) where: Base-Base interactions energy: -183.460 where: short stacking energy: -83.908 Base-Backbone interact. energy: -1.046 local terms energy: -148.763725 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: 2.626 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. 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: -815.915825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.915825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.038309 (E_RNA) where: Base-Base interactions energy: -557.951 where: short stacking energy: -217.183 Base-Backbone interact. energy: -2.385 local terms energy: -255.701819 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -55.427 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -64.355 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -754.758262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.758262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.804093 (E_RNA) where: Base-Base interactions energy: -513.383 where: short stacking energy: -211.996 Base-Backbone interact. energy: -2.535 local terms energy: -238.886281 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -724.208299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.208299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.964711 (E_RNA) where: Base-Base interactions energy: -506.024 where: short stacking energy: -214.692 Base-Backbone interact. energy: -0.282 local terms energy: -218.658777 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -54.708 Dist. restrs. and SS energy: 0.756 (S_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: 107 Temperature: 1.050000 Total energy: -661.693888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.693888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.537525 (E_RNA) where: Base-Base interactions energy: -431.441 where: short stacking energy: -194.165 Base-Backbone interact. energy: 0.009 local terms energy: -231.105196 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.844 (S_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: 107 Temperature: 1.100000 Total energy: -601.957902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.957902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.546865 (E_RNA) where: Base-Base interactions energy: -392.570 where: short stacking energy: -165.788 Base-Backbone interact. energy: -2.889 local terms energy: -207.087616 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. 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: -600.773044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.773044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.610924 (E_RNA) where: Base-Base interactions energy: -394.623 where: short stacking energy: -165.712 Base-Backbone interact. energy: 0.331 local terms energy: -207.318669 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -498.397284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.397284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.350838 (E_RNA) where: Base-Base interactions energy: -315.278 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.758 local terms energy: -183.315497 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -458.726652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.726652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.163593 (E_RNA) where: Base-Base interactions energy: -265.720 where: short stacking energy: -116.287 Base-Backbone interact. energy: -0.630 local terms energy: -192.813515 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -410.446040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.446040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.854436 (E_RNA) where: Base-Base interactions energy: -243.800 where: short stacking energy: -116.227 Base-Backbone interact. energy: -1.200 local terms energy: -165.854831 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -374.473112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.473112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.439815 (E_RNA) where: Base-Base interactions energy: -221.543 where: short stacking energy: -106.605 Base-Backbone interact. energy: -0.891 local terms energy: -153.006206 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -15.514 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. 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: -832.427010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.427010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.096631 (E_RNA) where: Base-Base interactions energy: -582.446 where: short stacking energy: -243.710 Base-Backbone interact. energy: 2.037 local terms energy: -252.687923 where: bonds (distance) C4'-P energy: -51.218 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -68.581 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -768.542649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.542649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.135773 (E_RNA) where: Base-Base interactions energy: -526.944 where: short stacking energy: -219.616 Base-Backbone interact. energy: -1.159 local terms energy: -241.032936 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -56.090 Dist. restrs. and SS energy: 0.593 (S_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: 108 Temperature: 1.000000 Total energy: -745.140346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.140346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.394778 (E_RNA) where: Base-Base interactions energy: -509.174 where: short stacking energy: -197.079 Base-Backbone interact. energy: -0.744 local terms energy: -235.477367 where: bonds (distance) C4'-P energy: -54.166 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.254 (S_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: 108 Temperature: 1.050000 Total energy: -654.593710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.593710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.417037 (E_RNA) where: Base-Base interactions energy: -432.447 where: short stacking energy: -195.765 Base-Backbone interact. energy: 0.690 local terms energy: -223.659202 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. 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: -619.082604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.082604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.144802 (E_RNA) where: Base-Base interactions energy: -388.104 where: short stacking energy: -173.989 Base-Backbone interact. energy: -0.351 local terms energy: -230.690364 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -558.075158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.075158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.643657 (E_RNA) where: Base-Base interactions energy: -371.148 where: short stacking energy: -151.049 Base-Backbone interact. energy: -0.567 local terms energy: -186.928539 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -492.814302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.814302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.243491 (E_RNA) where: Base-Base interactions energy: -303.130 where: short stacking energy: -133.899 Base-Backbone interact. energy: 0.323 local terms energy: -190.435795 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -446.785626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.785626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.408975 (E_RNA) where: Base-Base interactions energy: -273.010 where: short stacking energy: -127.328 Base-Backbone interact. energy: -1.861 local terms energy: -172.538106 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -402.309188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.309188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.782816 (E_RNA) where: Base-Base interactions energy: -233.990 where: short stacking energy: -113.512 Base-Backbone interact. energy: -1.890 local terms energy: -166.902703 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -375.356062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.356062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.752437 (E_RNA) where: Base-Base interactions energy: -208.465 where: short stacking energy: -93.274 Base-Backbone interact. energy: 0.176 local terms energy: -167.463044 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -14.398 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. 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: -822.867651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.867651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.024839 (E_RNA) where: Base-Base interactions energy: -581.489 where: short stacking energy: -238.401 Base-Backbone interact. energy: 1.005 local terms energy: -242.541638 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -61.247 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -749.186060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.186060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.231546 (E_RNA) where: Base-Base interactions energy: -526.319 where: short stacking energy: -203.616 Base-Backbone interact. energy: 0.824 local terms energy: -223.736692 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. 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: -739.334489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.334489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.345747 (E_RNA) where: Base-Base interactions energy: -501.918 where: short stacking energy: -222.540 Base-Backbone interact. energy: -0.784 local terms energy: -236.644376 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -64.973 Dist. restrs. and SS energy: 0.011 (S_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: 109 Temperature: 1.050000 Total energy: -674.620835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.620835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.682166 (E_RNA) where: Base-Base interactions energy: -453.236 where: short stacking energy: -202.502 Base-Backbone interact. energy: 2.141 local terms energy: -223.586886 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. 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: -615.237483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.237483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.534951 (E_RNA) where: Base-Base interactions energy: -415.659 where: short stacking energy: -181.780 Base-Backbone interact. energy: -1.431 local terms energy: -198.445408 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. 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: -532.537112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.537112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.686613 (E_RNA) where: Base-Base interactions energy: -328.151 where: short stacking energy: -141.428 Base-Backbone interact. energy: 0.049 local terms energy: -208.583886 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -501.890774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.890774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.119679 (E_RNA) where: Base-Base interactions energy: -310.590 where: short stacking energy: -136.314 Base-Backbone interact. energy: 1.310 local terms energy: -192.839966 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -400.875740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.875740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.460490 (E_RNA) where: Base-Base interactions energy: -230.253 where: short stacking energy: -111.661 Base-Backbone interact. energy: 0.916 local terms energy: -172.123994 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 0.585 (S_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: 109 Temperature: 1.300000 Total energy: -397.443029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.443029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.345298 (E_RNA) where: Base-Base interactions energy: -236.019 where: short stacking energy: -102.337 Base-Backbone interact. energy: -0.924 local terms energy: -161.402416 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -13.360 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -356.081200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.081200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.601752 (E_RNA) where: Base-Base interactions energy: -203.527 where: short stacking energy: -79.554 Base-Backbone interact. energy: -1.022 local terms energy: -152.052383 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -13.680 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. 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: -829.607602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.607602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.724244 (E_RNA) where: Base-Base interactions energy: -577.102 where: short stacking energy: -242.352 Base-Backbone interact. energy: -0.080 local terms energy: -252.542182 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -67.268 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -773.555938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.555938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.667640 (E_RNA) where: Base-Base interactions energy: -527.370 where: short stacking energy: -197.299 Base-Backbone interact. energy: 0.326 local terms energy: -246.623846 where: bonds (distance) C4'-P energy: -54.806 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -54.173 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -752.248511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.248511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.888390 (E_RNA) where: Base-Base interactions energy: -517.772 where: short stacking energy: -218.625 Base-Backbone interact. energy: -1.598 local terms energy: -233.518279 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -61.913 Dist. restrs. and SS energy: 0.640 (S_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: 110 Temperature: 1.050000 Total energy: -678.651129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.651129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.205729 (E_RNA) where: Base-Base interactions energy: -438.227 where: short stacking energy: -194.371 Base-Backbone interact. energy: 0.165 local terms energy: -241.144028 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -41.276 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. 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: -609.224201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.224201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.519688 (E_RNA) where: Base-Base interactions energy: -386.147 where: short stacking energy: -173.801 Base-Backbone interact. energy: -2.075 local terms energy: -221.298197 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. 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: -557.788354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.788354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.499437 (E_RNA) where: Base-Base interactions energy: -363.719 where: short stacking energy: -149.946 Base-Backbone interact. energy: 1.449 local terms energy: -197.229761 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -475.030662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.030662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.195936 (E_RNA) where: Base-Base interactions energy: -290.818 where: short stacking energy: -146.308 Base-Backbone interact. energy: 0.090 local terms energy: -184.468308 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -416.613354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.613354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.913484 (E_RNA) where: Base-Base interactions energy: -254.054 where: short stacking energy: -117.382 Base-Backbone interact. energy: 1.709 local terms energy: -164.568903 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.300 (S_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: 110 Temperature: 1.300000 Total energy: -406.621093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.621093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.955883 (E_RNA) where: Base-Base interactions energy: -237.325 where: short stacking energy: -101.867 Base-Backbone interact. energy: -0.800 local terms energy: -168.830866 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -9.303 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -354.866282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.866282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.209210 (E_RNA) where: Base-Base interactions energy: -218.298 where: short stacking energy: -97.496 Base-Backbone interact. energy: -0.975 local terms energy: -135.936164 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -1.823 tors. eta vs tors. theta energy: -4.855 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. 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: -817.363529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.363529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.799657 (E_RNA) where: Base-Base interactions energy: -576.714 where: short stacking energy: -239.236 Base-Backbone interact. energy: -1.373 local terms energy: -239.713172 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -61.509 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -754.548463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.548463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.820719 (E_RNA) where: Base-Base interactions energy: -504.783 where: short stacking energy: -207.522 Base-Backbone interact. energy: -0.002 local terms energy: -250.036198 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -60.370 Dist. restrs. and SS energy: 0.272 (S_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: 111 Temperature: 1.000000 Total energy: -741.383295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.383295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.722589 (E_RNA) where: Base-Base interactions energy: -523.767 where: short stacking energy: -210.476 Base-Backbone interact. energy: 0.671 local terms energy: -218.627006 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: 0.339 (S_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: 111 Temperature: 1.050000 Total energy: -672.276109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.276109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.421554 (E_RNA) where: Base-Base interactions energy: -446.967 where: short stacking energy: -185.093 Base-Backbone interact. energy: 1.309 local terms energy: -226.764035 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. 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: -591.163652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.163652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.280682 (E_RNA) where: Base-Base interactions energy: -388.749 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.447 local terms energy: -202.084664 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -533.101577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.101577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.267536 (E_RNA) where: Base-Base interactions energy: -329.734 where: short stacking energy: -141.960 Base-Backbone interact. energy: 0.254 local terms energy: -203.787018 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -492.155246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.155246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.462880 (E_RNA) where: Base-Base interactions energy: -293.165 where: short stacking energy: -141.838 Base-Backbone interact. energy: 0.857 local terms energy: -200.155199 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -462.614077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.614077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.842846 (E_RNA) where: Base-Base interactions energy: -276.056 where: short stacking energy: -114.456 Base-Backbone interact. energy: 0.194 local terms energy: -186.981050 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -56.541 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -423.129869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.129869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.802072 (E_RNA) where: Base-Base interactions energy: -242.968 where: short stacking energy: -116.498 Base-Backbone interact. energy: 0.525 local terms energy: -181.359021 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -337.150264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.150264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.881274 (E_RNA) where: Base-Base interactions energy: -195.007 where: short stacking energy: -94.517 Base-Backbone interact. energy: 0.894 local terms energy: -143.768789 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -4.930 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -790.628765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.628765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.143251 (E_RNA) where: Base-Base interactions energy: -541.525 where: short stacking energy: -231.387 Base-Backbone interact. energy: -0.393 local terms energy: -249.225562 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -64.354 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. 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: -787.262555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.262555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.451515 (E_RNA) where: Base-Base interactions energy: -550.060 where: short stacking energy: -226.384 Base-Backbone interact. energy: -3.070 local terms energy: -234.321511 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -58.516 Dist. restrs. and SS energy: 0.189 (S_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: 112 Temperature: 1.000000 Total energy: -735.557271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.557271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.904658 (E_RNA) where: Base-Base interactions energy: -505.234 where: short stacking energy: -202.611 Base-Backbone interact. energy: -0.070 local terms energy: -230.601077 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.347 (S_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: 112 Temperature: 1.050000 Total energy: -693.291638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.291638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.772063 (E_RNA) where: Base-Base interactions energy: -469.320 where: short stacking energy: -207.076 Base-Backbone interact. energy: -0.523 local terms energy: -223.929382 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. 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: -591.414937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.414937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.632124 (E_RNA) where: Base-Base interactions energy: -390.059 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.369 local terms energy: -201.203778 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -545.028187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.028187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.356232 (E_RNA) where: Base-Base interactions energy: -357.855 where: short stacking energy: -155.342 Base-Backbone interact. energy: -1.092 local terms energy: -186.409485 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -505.428215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.428215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.030450 (E_RNA) where: Base-Base interactions energy: -318.294 where: short stacking energy: -152.662 Base-Backbone interact. energy: 0.811 local terms energy: -188.547072 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -429.246888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.246888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.590702 (E_RNA) where: Base-Base interactions energy: -263.837 where: short stacking energy: -125.033 Base-Backbone interact. energy: 4.626 local terms energy: -170.379695 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.344 (S_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: -435.918547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.918547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.136650 (E_RNA) where: Base-Base interactions energy: -270.318 where: short stacking energy: -125.217 Base-Backbone interact. energy: -2.004 local terms energy: -163.814220 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -349.784717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.784717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.857672 (E_RNA) where: Base-Base interactions energy: -197.289 where: short stacking energy: -85.561 Base-Backbone interact. energy: -0.326 local terms energy: -152.243326 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -776.460837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.460837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.868314 (E_RNA) where: Base-Base interactions energy: -520.755 where: short stacking energy: -225.125 Base-Backbone interact. energy: -0.850 local terms energy: -255.263605 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -59.320 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -66.973 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. 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: -780.540859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.540859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.644216 (E_RNA) where: Base-Base interactions energy: -536.948 where: short stacking energy: -214.213 Base-Backbone interact. energy: 1.510 local terms energy: -245.206539 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -62.690 Dist. restrs. and SS energy: 0.103 (S_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: 113 Temperature: 1.000000 Total energy: -747.971750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.971750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.713553 (E_RNA) where: Base-Base interactions energy: -522.435 where: short stacking energy: -198.283 Base-Backbone interact. energy: -0.366 local terms energy: -225.912192 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -56.222 Dist. restrs. and SS energy: 0.742 (S_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: 113 Temperature: 1.050000 Total energy: -725.419958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.419958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.286449 (E_RNA) where: Base-Base interactions energy: -482.036 where: short stacking energy: -224.686 Base-Backbone interact. energy: 0.990 local terms energy: -245.240206 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -65.793 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. 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: -591.562628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.562628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.002285 (E_RNA) where: Base-Base interactions energy: -384.045 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.385 local terms energy: -207.572049 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -484.172769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.172769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.196048 (E_RNA) where: Base-Base interactions energy: -289.594 where: short stacking energy: -132.650 Base-Backbone interact. energy: -1.341 local terms energy: -193.260581 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -528.374660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.374660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.771681 (E_RNA) where: Base-Base interactions energy: -332.798 where: short stacking energy: -145.680 Base-Backbone interact. energy: -0.595 local terms energy: -195.378886 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -459.440319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.440319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.588113 (E_RNA) where: Base-Base interactions energy: -292.918 where: short stacking energy: -137.415 Base-Backbone interact. energy: -1.206 local terms energy: -165.464439 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 0.148 (S_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: -456.854710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.854710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.810921 (E_RNA) where: Base-Base interactions energy: -280.534 where: short stacking energy: -125.768 Base-Backbone interact. energy: -1.310 local terms energy: -175.967548 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -339.617089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.617089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.029033 (E_RNA) where: Base-Base interactions energy: -207.097 where: short stacking energy: -101.592 Base-Backbone interact. energy: -1.348 local terms energy: -131.584132 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -11.037 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. 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: -815.862799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.862799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.603357 (E_RNA) where: Base-Base interactions energy: -577.073 where: short stacking energy: -233.742 Base-Backbone interact. energy: -1.226 local terms energy: -238.303781 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -66.374 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -762.931536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.931536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.549713 (E_RNA) where: Base-Base interactions energy: -510.488 where: short stacking energy: -218.178 Base-Backbone interact. energy: 0.442 local terms energy: -253.504390 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -779.055233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.055233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.628586 (E_RNA) where: Base-Base interactions energy: -531.240 where: short stacking energy: -207.888 Base-Backbone interact. energy: -0.236 local terms energy: -248.152819 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -61.690 Dist. restrs. and SS energy: 0.573 (S_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: 114 Temperature: 1.050000 Total energy: -713.336323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.336323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.273934 (E_RNA) where: Base-Base interactions energy: -477.682 where: short stacking energy: -216.137 Base-Backbone interact. energy: -0.860 local terms energy: -235.731506 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -62.501 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. 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: -595.743057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.743057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.765339 (E_RNA) where: Base-Base interactions energy: -387.851 where: short stacking energy: -160.822 Base-Backbone interact. energy: -1.286 local terms energy: -206.627951 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -59.312 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -546.080954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.080954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.780867 (E_RNA) where: Base-Base interactions energy: -331.711 where: short stacking energy: -170.556 Base-Backbone interact. energy: 0.306 local terms energy: -215.375901 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -541.266249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.266249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.534655 (E_RNA) where: Base-Base interactions energy: -354.485 where: short stacking energy: -136.649 Base-Backbone interact. energy: -1.580 local terms energy: -185.469479 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -478.328888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.328888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.747326 (E_RNA) where: Base-Base interactions energy: -304.154 where: short stacking energy: -131.403 Base-Backbone interact. energy: -0.458 local terms energy: -174.135857 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -352.227753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.227753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.794710 (E_RNA) where: Base-Base interactions energy: -193.389 where: short stacking energy: -83.332 Base-Backbone interact. energy: 0.006 local terms energy: -159.411730 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 0.567 (S_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: -401.606292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.606292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.610127 (E_RNA) where: Base-Base interactions energy: -232.470 where: short stacking energy: -106.404 Base-Backbone interact. energy: -1.611 local terms energy: -167.528756 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. 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: -818.592214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.592214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.699469 (E_RNA) where: Base-Base interactions energy: -563.281 where: short stacking energy: -228.104 Base-Backbone interact. energy: -1.880 local terms energy: -253.537948 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -68.563 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -777.991385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.991385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.208825 (E_RNA) where: Base-Base interactions energy: -534.242 where: short stacking energy: -212.349 Base-Backbone interact. energy: -2.077 local terms energy: -241.889450 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -55.541 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. 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: -714.446558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.446558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.620870 (E_RNA) where: Base-Base interactions energy: -478.676 where: short stacking energy: -200.025 Base-Backbone interact. energy: -0.164 local terms energy: -235.781034 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.174 (S_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: 115 Temperature: 1.050000 Total energy: -730.410653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.410653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.511386 (E_RNA) where: Base-Base interactions energy: -496.867 where: short stacking energy: -220.294 Base-Backbone interact. energy: 0.028 local terms energy: -233.671677 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. 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: -612.235565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.235565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.535885 (E_RNA) where: Base-Base interactions energy: -406.857 where: short stacking energy: -180.771 Base-Backbone interact. energy: 0.750 local terms energy: -206.428638 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. 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: -549.419503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.419503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.631509 (E_RNA) where: Base-Base interactions energy: -350.407 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.486 local terms energy: -198.738361 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -487.537775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.537775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.581501 (E_RNA) where: Base-Base interactions energy: -311.715 where: short stacking energy: -134.642 Base-Backbone interact. energy: 5.477 local terms energy: -181.342828 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -396.121913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.121913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.568353 (E_RNA) where: Base-Base interactions energy: -242.671 where: short stacking energy: -123.283 Base-Backbone interact. energy: 4.642 local terms energy: -158.539733 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -418.863165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.863165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.580449 (E_RNA) where: Base-Base interactions energy: -241.319 where: short stacking energy: -111.384 Base-Backbone interact. energy: 1.330 local terms energy: -180.591352 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 1.717 (S_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: -406.860460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.860460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.207221 (E_RNA) where: Base-Base interactions energy: -245.610 where: short stacking energy: -101.224 Base-Backbone interact. energy: -0.716 local terms energy: -160.880363 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -806.951994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.951994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.265526 (E_RNA) where: Base-Base interactions energy: -551.457 where: short stacking energy: -223.206 Base-Backbone interact. energy: -0.754 local terms energy: -255.054896 where: bonds (distance) C4'-P energy: -56.545 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -60.971 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. 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: -803.060511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.060511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.293827 (E_RNA) where: Base-Base interactions energy: -554.933 where: short stacking energy: -226.642 Base-Backbone interact. energy: -0.852 local terms energy: -247.509169 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -67.160 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -726.151266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.151266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.014699 (E_RNA) where: Base-Base interactions energy: -494.947 where: short stacking energy: -214.037 Base-Backbone interact. energy: 3.584 local terms energy: -235.651006 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -57.253 Dist. restrs. and SS energy: 0.863 (S_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: 116 Temperature: 1.050000 Total energy: -673.771710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.771710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.107295 (E_RNA) where: Base-Base interactions energy: -454.883 where: short stacking energy: -180.725 Base-Backbone interact. energy: -1.302 local terms energy: -217.921785 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. 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: -608.945751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.945751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.627623 (E_RNA) where: Base-Base interactions energy: -401.762 where: short stacking energy: -181.174 Base-Backbone interact. energy: -0.506 local terms energy: -207.359609 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. 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: -547.502480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.502480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.866609 (E_RNA) where: Base-Base interactions energy: -351.967 where: short stacking energy: -153.250 Base-Backbone interact. energy: -0.961 local terms energy: -194.938178 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -507.556665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.556665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.671253 (E_RNA) where: Base-Base interactions energy: -316.131 where: short stacking energy: -141.659 Base-Backbone interact. energy: -1.807 local terms energy: -189.733598 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -411.281837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.281837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.055837 (E_RNA) where: Base-Base interactions energy: -238.317 where: short stacking energy: -112.749 Base-Backbone interact. energy: -1.336 local terms energy: -172.402404 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.774 (S_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: -452.734119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.734119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.884194 (E_RNA) where: Base-Base interactions energy: -258.648 where: short stacking energy: -117.309 Base-Backbone interact. energy: -0.103 local terms energy: -194.133324 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -426.699686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.699686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.856866 (E_RNA) where: Base-Base interactions energy: -245.985 where: short stacking energy: -106.291 Base-Backbone interact. energy: -1.015 local terms energy: -179.857052 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -806.172786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.172786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.422701 (E_RNA) where: Base-Base interactions energy: -553.719 where: short stacking energy: -226.516 Base-Backbone interact. energy: -1.716 local terms energy: -250.987477 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -66.871 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. 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: -797.049456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.049456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.403860 (E_RNA) where: Base-Base interactions energy: -542.317 where: short stacking energy: -218.020 Base-Backbone interact. energy: -1.834 local terms energy: -253.252087 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -66.933 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -721.723611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.723611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.852934 (E_RNA) where: Base-Base interactions energy: -487.111 where: short stacking energy: -217.106 Base-Backbone interact. energy: 1.045 local terms energy: -235.786237 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -55.651 Dist. restrs. and SS energy: 0.129 (S_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: 117 Temperature: 1.050000 Total energy: -685.884489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.884489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.082430 (E_RNA) where: Base-Base interactions energy: -467.250 where: short stacking energy: -189.268 Base-Backbone interact. energy: -1.093 local terms energy: -218.739514 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. 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: -578.231998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.231998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.760396 (E_RNA) where: Base-Base interactions energy: -388.100 where: short stacking energy: -155.269 Base-Backbone interact. energy: -1.890 local terms energy: -188.770631 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -533.346900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.346900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.927187 (E_RNA) where: Base-Base interactions energy: -340.303 where: short stacking energy: -142.910 Base-Backbone interact. energy: -0.422 local terms energy: -193.202785 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -28.232 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -488.448024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.448024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.804938 (E_RNA) where: Base-Base interactions energy: -295.143 where: short stacking energy: -117.329 Base-Backbone interact. energy: -2.299 local terms energy: -191.363176 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. 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: -449.086862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.086862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.292887 (E_RNA) where: Base-Base interactions energy: -274.967 where: short stacking energy: -128.635 Base-Backbone interact. energy: 0.113 local terms energy: -174.439188 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -376.932508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.932508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.829991 (E_RNA) where: Base-Base interactions energy: -209.868 where: short stacking energy: -101.226 Base-Backbone interact. energy: -1.276 local terms energy: -166.685381 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -17.715 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -421.191269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.191269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.102122 (E_RNA) where: Base-Base interactions energy: -260.714 where: short stacking energy: -118.093 Base-Backbone interact. energy: 0.676 local terms energy: -162.064518 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. 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: -811.402344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.402344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.823476 (E_RNA) where: Base-Base interactions energy: -558.934 where: short stacking energy: -234.247 Base-Backbone interact. energy: -2.465 local terms energy: -250.423715 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -68.050 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -794.139315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.139315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.606478 (E_RNA) where: Base-Base interactions energy: -548.578 where: short stacking energy: -226.386 Base-Backbone interact. energy: -1.918 local terms energy: -244.110574 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -62.024 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -708.452294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.452294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.760735 (E_RNA) where: Base-Base interactions energy: -478.457 where: short stacking energy: -200.729 Base-Backbone interact. energy: 0.575 local terms energy: -232.878852 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 2.308 (S_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: 118 Temperature: 1.050000 Total energy: -684.583856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.583856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.179448 (E_RNA) where: Base-Base interactions energy: -452.120 where: short stacking energy: -188.717 Base-Backbone interact. energy: 0.494 local terms energy: -233.553301 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -56.733 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. 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: -632.249662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.249662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.745427 (E_RNA) where: Base-Base interactions energy: -438.303 where: short stacking energy: -185.575 Base-Backbone interact. energy: -0.408 local terms energy: -194.033907 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -566.124188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.124188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.752703 (E_RNA) where: Base-Base interactions energy: -363.479 where: short stacking energy: -143.127 Base-Backbone interact. energy: 2.309 local terms energy: -205.581782 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -465.818454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.818454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.187702 (E_RNA) where: Base-Base interactions energy: -296.684 where: short stacking energy: -135.181 Base-Backbone interact. energy: -0.815 local terms energy: -168.688301 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. 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: -450.686796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.686796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.251463 (E_RNA) where: Base-Base interactions energy: -280.859 where: short stacking energy: -121.358 Base-Backbone interact. energy: 1.344 local terms energy: -171.736553 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -28.158 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -430.589857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.589857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.685286 (E_RNA) where: Base-Base interactions energy: -273.428 where: short stacking energy: -115.433 Base-Backbone interact. energy: 1.528 local terms energy: -158.784674 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -16.356 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -337.605902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.605902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.395594 (E_RNA) where: Base-Base interactions energy: -207.119 where: short stacking energy: -103.747 Base-Backbone interact. energy: -2.026 local terms energy: -131.250479 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -15.281 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. 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: -819.081465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.081465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.334646 (E_RNA) where: Base-Base interactions energy: -575.809 where: short stacking energy: -247.224 Base-Backbone interact. energy: -1.365 local terms energy: -242.160734 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -64.859 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -789.073902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.073902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.308044 (E_RNA) where: Base-Base interactions energy: -545.699 where: short stacking energy: -225.864 Base-Backbone interact. energy: -0.827 local terms energy: -242.781992 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -60.477 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -713.642203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.642203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.729470 (E_RNA) where: Base-Base interactions energy: -485.070 where: short stacking energy: -201.423 Base-Backbone interact. energy: 0.351 local terms energy: -229.010759 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.087 (S_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: 119 Temperature: 1.050000 Total energy: -696.870471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.870471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.179133 (E_RNA) where: Base-Base interactions energy: -484.855 where: short stacking energy: -208.969 Base-Backbone interact. energy: -2.027 local terms energy: -210.296404 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -54.539 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. 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: -635.788587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.788587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.220319 (E_RNA) where: Base-Base interactions energy: -437.134 where: short stacking energy: -189.943 Base-Backbone interact. energy: 2.512 local terms energy: -201.598977 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -596.173670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.173670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.476482 (E_RNA) where: Base-Base interactions energy: -394.116 where: short stacking energy: -180.476 Base-Backbone interact. energy: -1.447 local terms energy: -201.913604 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -515.161241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.161241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.512003 (E_RNA) where: Base-Base interactions energy: -310.185 where: short stacking energy: -141.501 Base-Backbone interact. energy: 0.340 local terms energy: -205.666682 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. 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: -457.377619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.377619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.794530 (E_RNA) where: Base-Base interactions energy: -279.454 where: short stacking energy: -122.420 Base-Backbone interact. energy: 1.238 local terms energy: -179.578695 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -421.759897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.759897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.219130 (E_RNA) where: Base-Base interactions energy: -255.655 where: short stacking energy: -128.783 Base-Backbone interact. energy: -0.613 local terms energy: -166.951050 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -342.848417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.848417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.085213 (E_RNA) where: Base-Base interactions energy: -204.907 where: short stacking energy: -102.683 Base-Backbone interact. energy: -0.506 local terms energy: -137.672140 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. 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: -816.010510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.010510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.583284 (E_RNA) where: Base-Base interactions energy: -549.452 where: short stacking energy: -220.512 Base-Backbone interact. energy: -1.613 local terms energy: -265.518901 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -56.921 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -68.732 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -767.454307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.454307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.561396 (E_RNA) where: Base-Base interactions energy: -525.805 where: short stacking energy: -212.476 Base-Backbone interact. energy: -2.365 local terms energy: -239.392039 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -64.506 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. 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: -712.462562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.462562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.122542 (E_RNA) where: Base-Base interactions energy: -471.155 where: short stacking energy: -194.849 Base-Backbone interact. energy: -1.328 local terms energy: -240.639757 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -54.460 Dist. restrs. and SS energy: 0.660 (S_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: 120 Temperature: 1.050000 Total energy: -688.844087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.844087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.950450 (E_RNA) where: Base-Base interactions energy: -460.830 where: short stacking energy: -189.729 Base-Backbone interact. energy: -0.212 local terms energy: -227.909086 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -610.518003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.518003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.100638 (E_RNA) where: Base-Base interactions energy: -398.449 where: short stacking energy: -162.713 Base-Backbone interact. energy: -1.235 local terms energy: -211.417106 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -553.175253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.175253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.734546 (E_RNA) where: Base-Base interactions energy: -351.441 where: short stacking energy: -149.557 Base-Backbone interact. energy: -1.687 local terms energy: -200.606135 where: bonds (distance) C4'-P energy: -54.414 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -479.409323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.409323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.519671 (E_RNA) where: Base-Base interactions energy: -304.911 where: short stacking energy: -134.796 Base-Backbone interact. energy: -0.212 local terms energy: -174.396263 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. 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: -464.290486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.290486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.145601 (E_RNA) where: Base-Base interactions energy: -286.320 where: short stacking energy: -134.645 Base-Backbone interact. energy: 2.513 local terms energy: -181.338534 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -401.518583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.518583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.937913 (E_RNA) where: Base-Base interactions energy: -239.727 where: short stacking energy: -95.139 Base-Backbone interact. energy: -1.136 local terms energy: -161.075028 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -16.635 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -361.452676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.452676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.605966 (E_RNA) where: Base-Base interactions energy: -225.832 where: short stacking energy: -103.017 Base-Backbone interact. energy: -2.297 local terms energy: -133.476901 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. 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: -820.492227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.492227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.690337 (E_RNA) where: Base-Base interactions energy: -559.120 where: short stacking energy: -250.429 Base-Backbone interact. energy: -2.429 local terms energy: -259.141099 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -71.829 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -762.182050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.182050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.764470 (E_RNA) where: Base-Base interactions energy: -524.878 where: short stacking energy: -224.288 Base-Backbone interact. energy: -1.946 local terms energy: -235.940528 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -62.205 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. 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: -728.476843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.476843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.991396 (E_RNA) where: Base-Base interactions energy: -492.794 where: short stacking energy: -191.492 Base-Backbone interact. energy: 0.878 local terms energy: -237.075374 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -53.555 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -700.543764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.543764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.856489 (E_RNA) where: Base-Base interactions energy: -485.796 where: short stacking energy: -201.471 Base-Backbone interact. energy: -1.047 local terms energy: -215.013503 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -605.229938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.229938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.400124 (E_RNA) where: Base-Base interactions energy: -406.295 where: short stacking energy: -159.872 Base-Backbone interact. energy: -1.255 local terms energy: -197.850144 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -591.928242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.928242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.167422 (E_RNA) where: Base-Base interactions energy: -388.644 where: short stacking energy: -167.328 Base-Backbone interact. energy: -2.516 local terms energy: -201.008015 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -456.582367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.582367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.073249 (E_RNA) where: Base-Base interactions energy: -273.450 where: short stacking energy: -119.919 Base-Backbone interact. energy: -1.728 local terms energy: -181.895278 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. 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: -459.640574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.640574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.904982 (E_RNA) where: Base-Base interactions energy: -279.141 where: short stacking energy: -124.149 Base-Backbone interact. energy: -0.461 local terms energy: -180.303453 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -358.736298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.736298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.986991 (E_RNA) where: Base-Base interactions energy: -206.586 where: short stacking energy: -97.846 Base-Backbone interact. energy: -0.466 local terms energy: -151.935828 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -11.037 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -355.791554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.791554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.024327 (E_RNA) where: Base-Base interactions energy: -194.822 where: short stacking energy: -98.733 Base-Backbone interact. energy: 0.065 local terms energy: -161.268215 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -797.330349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.330349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.818251 (E_RNA) where: Base-Base interactions energy: -545.667 where: short stacking energy: -231.296 Base-Backbone interact. energy: -1.110 local terms energy: -251.040821 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -54.714 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -65.703 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -817.306965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.306965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.826034 (E_RNA) where: Base-Base interactions energy: -544.743 where: short stacking energy: -233.393 Base-Backbone interact. energy: -1.182 local terms energy: -271.901164 where: bonds (distance) C4'-P energy: -55.221 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -70.655 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -710.194432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.194432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.689346 (E_RNA) where: Base-Base interactions energy: -489.327 where: short stacking energy: -204.555 Base-Backbone interact. energy: -1.117 local terms energy: -220.245229 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -52.982 Dist. restrs. and SS energy: 0.495 (S_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: 122 Temperature: 1.050000 Total energy: -722.881676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.881676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.505085 (E_RNA) where: Base-Base interactions energy: -489.476 where: short stacking energy: -198.785 Base-Backbone interact. energy: -1.011 local terms energy: -233.017453 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -53.104 Dist. restrs. and SS energy: 0.623 (S_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: 122 Temperature: 1.100000 Total energy: -570.876323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.876323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.275469 (E_RNA) where: Base-Base interactions energy: -367.615 where: short stacking energy: -159.379 Base-Backbone interact. energy: -1.490 local terms energy: -202.170401 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. 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: -596.424934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.424934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.743907 (E_RNA) where: Base-Base interactions energy: -403.259 where: short stacking energy: -166.740 Base-Backbone interact. energy: -1.375 local terms energy: -192.109440 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -447.529235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.529235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.796069 (E_RNA) where: Base-Base interactions energy: -279.077 where: short stacking energy: -128.397 Base-Backbone interact. energy: -1.391 local terms energy: -167.328812 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -432.896950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.896950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.329225 (E_RNA) where: Base-Base interactions energy: -283.176 where: short stacking energy: -131.501 Base-Backbone interact. energy: -0.695 local terms energy: -150.458413 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -366.091165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.091165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.663181 (E_RNA) where: Base-Base interactions energy: -196.868 where: short stacking energy: -94.962 Base-Backbone interact. energy: -1.176 local terms energy: -168.619797 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -15.894 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -335.739243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.739243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.766715 (E_RNA) where: Base-Base interactions energy: -191.317 where: short stacking energy: -81.822 Base-Backbone interact. energy: -1.137 local terms energy: -143.312627 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -804.776332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.776332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.674006 (E_RNA) where: Base-Base interactions energy: -557.498 where: short stacking energy: -235.255 Base-Backbone interact. energy: -0.336 local terms energy: -247.839550 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -66.904 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -795.024719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.024719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.121802 (E_RNA) where: Base-Base interactions energy: -548.418 where: short stacking energy: -225.620 Base-Backbone interact. energy: 0.406 local terms energy: -247.110058 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -63.090 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -722.638216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.638216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.303032 (E_RNA) where: Base-Base interactions energy: -491.491 where: short stacking energy: -205.384 Base-Backbone interact. energy: -1.229 local terms energy: -230.583474 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -41.589 tors. eta vs tors. theta energy: -55.129 Dist. restrs. and SS energy: 0.665 (S_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: 123 Temperature: 1.050000 Total energy: -719.140909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.140909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.846587 (E_RNA) where: Base-Base interactions energy: -484.271 where: short stacking energy: -201.570 Base-Backbone interact. energy: -0.878 local terms energy: -234.698012 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.706 (S_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: 123 Temperature: 1.100000 Total energy: -583.455308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.455308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.732868 (E_RNA) where: Base-Base interactions energy: -371.586 where: short stacking energy: -162.642 Base-Backbone interact. energy: -2.195 local terms energy: -209.952607 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. 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: -574.009642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.009642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.557992 (E_RNA) where: Base-Base interactions energy: -368.045 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.225 local terms energy: -206.288721 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -457.912342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.912342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.032513 (E_RNA) where: Base-Base interactions energy: -263.431 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.628 local terms energy: -194.973745 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -454.425351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.425351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.822327 (E_RNA) where: Base-Base interactions energy: -284.565 where: short stacking energy: -122.879 Base-Backbone interact. energy: -0.261 local terms energy: -171.996246 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -364.205620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.205620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.444275 (E_RNA) where: Base-Base interactions energy: -213.614 where: short stacking energy: -99.571 Base-Backbone interact. energy: 1.057 local terms energy: -151.887516 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -11.891 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -349.037869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.037869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.509374 (E_RNA) where: Base-Base interactions energy: -202.222 where: short stacking energy: -90.009 Base-Backbone interact. energy: 4.446 local terms energy: -151.734005 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -11.321 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -810.604593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.604593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.672641 (E_RNA) where: Base-Base interactions energy: -564.877 where: short stacking energy: -233.044 Base-Backbone interact. energy: 0.420 local terms energy: -246.215091 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -64.698 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. 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: -795.444368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.444368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.997703 (E_RNA) where: Base-Base interactions energy: -551.839 where: short stacking energy: -236.935 Base-Backbone interact. energy: 0.333 local terms energy: -244.492010 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -72.505 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. 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: -746.804151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.804151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.371818 (E_RNA) where: Base-Base interactions energy: -495.246 where: short stacking energy: -215.391 Base-Backbone interact. energy: -0.659 local terms energy: -251.466972 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -61.860 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -705.193937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.193937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.438107 (E_RNA) where: Base-Base interactions energy: -477.484 where: short stacking energy: -196.211 Base-Backbone interact. energy: 0.079 local terms energy: -229.032813 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -58.885 Dist. restrs. and SS energy: 1.244 (S_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: 124 Temperature: 1.100000 Total energy: -613.439966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.439966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.660533 (E_RNA) where: Base-Base interactions energy: -403.083 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.734 local terms energy: -209.843344 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -586.886778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.886778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.929692 (E_RNA) where: Base-Base interactions energy: -390.259 where: short stacking energy: -156.247 Base-Backbone interact. energy: 0.161 local terms energy: -196.832225 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -475.403707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.403707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.672320 (E_RNA) where: Base-Base interactions energy: -304.130 where: short stacking energy: -145.994 Base-Backbone interact. energy: -0.520 local terms energy: -171.022377 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -451.143377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.143377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.636276 (E_RNA) where: Base-Base interactions energy: -278.718 where: short stacking energy: -122.395 Base-Backbone interact. energy: 0.081 local terms energy: -172.998563 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -363.268818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.268818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.722765 (E_RNA) where: Base-Base interactions energy: -202.916 where: short stacking energy: -87.568 Base-Backbone interact. energy: 0.909 local terms energy: -161.715545 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -304.914820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.914820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.362944 (E_RNA) where: Base-Base interactions energy: -159.020 where: short stacking energy: -87.186 Base-Backbone interact. energy: -1.719 local terms energy: -146.623646 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -9.814 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -795.528849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.528849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.765842 (E_RNA) where: Base-Base interactions energy: -547.910 where: short stacking energy: -222.762 Base-Backbone interact. energy: -0.839 local terms energy: -247.017041 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -60.814 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. 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: -787.413643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.413643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.931651 (E_RNA) where: Base-Base interactions energy: -545.635 where: short stacking energy: -237.479 Base-Backbone interact. energy: -1.209 local terms energy: -241.088029 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -69.638 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. 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: -742.595800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.595800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.452332 (E_RNA) where: Base-Base interactions energy: -507.487 where: short stacking energy: -201.174 Base-Backbone interact. energy: 1.355 local terms energy: -237.320160 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -700.266003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.266003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.792449 (E_RNA) where: Base-Base interactions energy: -475.315 where: short stacking energy: -200.189 Base-Backbone interact. energy: 0.164 local terms energy: -225.641391 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -57.940 Dist. restrs. and SS energy: 0.526 (S_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: 125 Temperature: 1.100000 Total energy: -623.748562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.748562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.883268 (E_RNA) where: Base-Base interactions energy: -395.996 where: short stacking energy: -176.998 Base-Backbone interact. energy: -1.934 local terms energy: -225.953256 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. 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: -583.654007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.654007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.968134 (E_RNA) where: Base-Base interactions energy: -377.190 where: short stacking energy: -155.580 Base-Backbone interact. energy: -2.482 local terms energy: -204.295683 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -456.918165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.918165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.308212 (E_RNA) where: Base-Base interactions energy: -259.408 where: short stacking energy: -124.076 Base-Backbone interact. energy: -2.179 local terms energy: -195.721164 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -435.003694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.003694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.995558 (E_RNA) where: Base-Base interactions energy: -278.653 where: short stacking energy: -118.020 Base-Backbone interact. energy: -0.124 local terms energy: -157.219128 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -350.983359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.983359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.274763 (E_RNA) where: Base-Base interactions energy: -207.493 where: short stacking energy: -108.761 Base-Backbone interact. energy: -0.664 local terms energy: -143.117241 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -342.418903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.418903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.530586 (E_RNA) where: Base-Base interactions energy: -212.321 where: short stacking energy: -96.724 Base-Backbone interact. energy: -0.020 local terms energy: -131.189421 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -811.447241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.447241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.984413 (E_RNA) where: Base-Base interactions energy: -568.901 where: short stacking energy: -215.724 Base-Backbone interact. energy: -1.262 local terms energy: -241.821223 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -63.721 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -785.246959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.246959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.668933 (E_RNA) where: Base-Base interactions energy: -526.132 where: short stacking energy: -213.792 Base-Backbone interact. energy: -1.691 local terms energy: -257.845813 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -66.539 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -745.495077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.495077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.689825 (E_RNA) where: Base-Base interactions energy: -506.024 where: short stacking energy: -220.046 Base-Backbone interact. energy: -1.368 local terms energy: -238.297393 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -63.812 Dist. restrs. and SS energy: 0.195 (S_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: 126 Temperature: 1.050000 Total energy: -703.112530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.112530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.604877 (E_RNA) where: Base-Base interactions energy: -465.759 where: short stacking energy: -210.447 Base-Backbone interact. energy: -1.396 local terms energy: -236.450047 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -56.997 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -596.627333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.627333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.761399 (E_RNA) where: Base-Base interactions energy: -401.366 where: short stacking energy: -163.171 Base-Backbone interact. energy: -1.453 local terms energy: -193.942463 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -651.429265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.429265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.589205 (E_RNA) where: Base-Base interactions energy: -430.071 where: short stacking energy: -176.180 Base-Backbone interact. energy: -1.523 local terms energy: -219.994605 where: bonds (distance) C4'-P energy: -48.516 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -475.410871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.410871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.435849 (E_RNA) where: Base-Base interactions energy: -288.778 where: short stacking energy: -161.649 Base-Backbone interact. energy: -1.368 local terms energy: -186.289958 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -407.772125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.772125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.937046 (E_RNA) where: Base-Base interactions energy: -231.983 where: short stacking energy: -121.963 Base-Backbone interact. energy: -0.365 local terms energy: -176.589610 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -380.249428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.249428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.502649 (E_RNA) where: Base-Base interactions energy: -212.348 where: short stacking energy: -99.059 Base-Backbone interact. energy: -0.774 local terms energy: -167.380484 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -355.544007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.544007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.390648 (E_RNA) where: Base-Base interactions energy: -191.487 where: short stacking energy: -87.179 Base-Backbone interact. energy: -1.071 local terms energy: -163.832526 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -789.810477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.810477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.894392 (E_RNA) where: Base-Base interactions energy: -542.414 where: short stacking energy: -214.515 Base-Backbone interact. energy: -1.855 local terms energy: -245.625772 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -65.276 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -788.576402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.576402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.668457 (E_RNA) where: Base-Base interactions energy: -536.447 where: short stacking energy: -221.010 Base-Backbone interact. energy: -1.296 local terms energy: -250.925339 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -66.997 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -741.927386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.927386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.993382 (E_RNA) where: Base-Base interactions energy: -493.356 where: short stacking energy: -214.652 Base-Backbone interact. energy: -0.139 local terms energy: -248.498474 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -61.825 Dist. restrs. and SS energy: 0.066 (S_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: 127 Temperature: 1.050000 Total energy: -690.170400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.170400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.909612 (E_RNA) where: Base-Base interactions energy: -461.623 where: short stacking energy: -199.843 Base-Backbone interact. energy: -0.851 local terms energy: -228.435818 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -600.906513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.906513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.152780 (E_RNA) where: Base-Base interactions energy: -371.758 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.547 local terms energy: -228.847078 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -600.479352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.479352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.810351 (E_RNA) where: Base-Base interactions energy: -390.029 where: short stacking energy: -166.780 Base-Backbone interact. energy: 3.945 local terms energy: -214.725929 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -450.116001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.116001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.726591 (E_RNA) where: Base-Base interactions energy: -276.645 where: short stacking energy: -134.552 Base-Backbone interact. energy: -1.602 local terms energy: -172.479589 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. 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: -438.169266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.169266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.329996 (E_RNA) where: Base-Base interactions energy: -275.625 where: short stacking energy: -126.451 Base-Backbone interact. energy: 0.354 local terms energy: -163.059036 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -13.103 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -381.418460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.418460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.572090 (E_RNA) where: Base-Base interactions energy: -212.531 where: short stacking energy: -90.714 Base-Backbone interact. energy: -1.286 local terms energy: -167.754935 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -327.887870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.887870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.391911 (E_RNA) where: Base-Base interactions energy: -207.258 where: short stacking energy: -78.385 Base-Backbone interact. energy: 0.834 local terms energy: -121.967972 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: 2.466 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. 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: -810.942588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.942588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.393135 (E_RNA) where: Base-Base interactions energy: -561.947 where: short stacking energy: -227.677 Base-Backbone interact. energy: -2.145 local terms energy: -247.301473 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -68.147 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -764.182848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.182848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.579168 (E_RNA) where: Base-Base interactions energy: -532.404 where: short stacking energy: -212.826 Base-Backbone interact. energy: -1.528 local terms energy: -230.647627 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -62.552 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -770.907806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.907806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.456763 (E_RNA) where: Base-Base interactions energy: -516.890 where: short stacking energy: -229.026 Base-Backbone interact. energy: -1.283 local terms energy: -253.283700 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -65.103 Dist. restrs. and SS energy: 0.549 (S_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: 128 Temperature: 1.050000 Total energy: -713.930815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.930815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.065648 (E_RNA) where: Base-Base interactions energy: -486.135 where: short stacking energy: -215.990 Base-Backbone interact. energy: 3.659 local terms energy: -231.589345 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.135 (S_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: 128 Temperature: 1.100000 Total energy: -601.093470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.093470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.608387 (E_RNA) where: Base-Base interactions energy: -386.324 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.476 local terms energy: -214.808995 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. 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: -578.653531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.653531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.811811 (E_RNA) where: Base-Base interactions energy: -384.310 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.671 local terms energy: -193.831041 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -464.149858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.149858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.571007 (E_RNA) where: Base-Base interactions energy: -293.124 where: short stacking energy: -140.983 Base-Backbone interact. energy: -0.471 local terms energy: -170.976295 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. 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: -422.598262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.598262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.874345 (E_RNA) where: Base-Base interactions energy: -240.451 where: short stacking energy: -112.410 Base-Backbone interact. energy: -0.957 local terms energy: -181.466457 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -373.514676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.514676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.972938 (E_RNA) where: Base-Base interactions energy: -215.795 where: short stacking energy: -105.575 Base-Backbone interact. energy: -1.128 local terms energy: -157.050645 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -329.942036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.942036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.946220 (E_RNA) where: Base-Base interactions energy: -202.604 where: short stacking energy: -77.982 Base-Backbone interact. energy: 0.220 local terms energy: -129.562779 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. 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: -799.978043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.978043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.249870 (E_RNA) where: Base-Base interactions energy: -547.873 where: short stacking energy: -234.295 Base-Backbone interact. energy: -1.544 local terms energy: -250.832545 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -64.870 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -772.164695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.164695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.305754 (E_RNA) where: Base-Base interactions energy: -525.957 where: short stacking energy: -213.166 Base-Backbone interact. energy: -0.496 local terms energy: -245.852271 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -59.922 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -774.357013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.357013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.538204 (E_RNA) where: Base-Base interactions energy: -515.405 where: short stacking energy: -218.872 Base-Backbone interact. energy: -0.563 local terms energy: -258.569731 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -66.077 Dist. restrs. and SS energy: 0.181 (S_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: 129 Temperature: 1.050000 Total energy: -690.575840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.575840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.851617 (E_RNA) where: Base-Base interactions energy: -476.078 where: short stacking energy: -214.446 Base-Backbone interact. energy: 3.275 local terms energy: -219.048273 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: 1.276 (S_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: 129 Temperature: 1.100000 Total energy: -643.693949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.693949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.901155 (E_RNA) where: Base-Base interactions energy: -433.143 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.359 local terms energy: -210.399631 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. 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: -570.485727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.485727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.063791 (E_RNA) where: Base-Base interactions energy: -368.966 where: short stacking energy: -169.346 Base-Backbone interact. energy: 0.618 local terms energy: -202.715177 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -473.873627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.873627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.448100 (E_RNA) where: Base-Base interactions energy: -278.570 where: short stacking energy: -126.361 Base-Backbone interact. energy: -0.306 local terms energy: -195.572807 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -452.287598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.287598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.542029 (E_RNA) where: Base-Base interactions energy: -271.864 where: short stacking energy: -109.135 Base-Backbone interact. energy: -0.433 local terms energy: -180.244436 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -393.425286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.425286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.713130 (E_RNA) where: Base-Base interactions energy: -236.167 where: short stacking energy: -110.767 Base-Backbone interact. energy: 2.006 local terms energy: -159.552008 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -343.964350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.964350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.012437 (E_RNA) where: Base-Base interactions energy: -196.098 where: short stacking energy: -99.851 Base-Backbone interact. energy: 4.581 local terms energy: -152.495055 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -10.147 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -800.158178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.158178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.217609 (E_RNA) where: Base-Base interactions energy: -536.726 where: short stacking energy: -226.812 Base-Backbone interact. energy: -1.854 local terms energy: -261.637766 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -58.820 flat angles P-C4'-P energy: -47.763 tors. eta vs tors. theta energy: -62.144 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -792.465298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.465298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.772954 (E_RNA) where: Base-Base interactions energy: -553.646 where: short stacking energy: -241.273 Base-Backbone interact. energy: -1.090 local terms energy: -238.037258 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -68.220 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -777.284407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.284407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.626615 (E_RNA) where: Base-Base interactions energy: -539.623 where: short stacking energy: -223.098 Base-Backbone interact. energy: -1.278 local terms energy: -236.725308 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -63.595 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -686.784960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.784960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.154107 (E_RNA) where: Base-Base interactions energy: -462.601 where: short stacking energy: -189.224 Base-Backbone interact. energy: 1.768 local terms energy: -227.321143 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 1.369 (S_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: 130 Temperature: 1.100000 Total energy: -637.996777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.996777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.289452 (E_RNA) where: Base-Base interactions energy: -436.045 where: short stacking energy: -178.792 Base-Backbone interact. energy: 1.698 local terms energy: -203.942128 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. 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: -581.950532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.950532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.057299 (E_RNA) where: Base-Base interactions energy: -382.389 where: short stacking energy: -152.973 Base-Backbone interact. energy: -1.350 local terms energy: -198.318410 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -486.840667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.840667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.466995 (E_RNA) where: Base-Base interactions energy: -315.656 where: short stacking energy: -134.093 Base-Backbone interact. energy: 5.660 local terms energy: -177.471321 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -475.696388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.696388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.132806 (E_RNA) where: Base-Base interactions energy: -310.054 where: short stacking energy: -128.576 Base-Backbone interact. energy: 2.693 local terms energy: -168.772586 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -398.031041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.031041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.486932 (E_RNA) where: Base-Base interactions energy: -236.088 where: short stacking energy: -106.050 Base-Backbone interact. energy: -1.662 local terms energy: -160.737662 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -349.936044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.936044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.694912 (E_RNA) where: Base-Base interactions energy: -190.825 where: short stacking energy: -78.414 Base-Backbone interact. energy: -1.198 local terms energy: -158.672761 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -8.254 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -791.753026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.753026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.007772 (E_RNA) where: Base-Base interactions energy: -545.608 where: short stacking energy: -228.256 Base-Backbone interact. energy: -0.194 local terms energy: -246.206318 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -68.775 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -777.522707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.522707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.566974 (E_RNA) where: Base-Base interactions energy: -537.498 where: short stacking energy: -209.415 Base-Backbone interact. energy: -1.089 local terms energy: -238.979953 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -56.820 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -65.214 Dist. restrs. and SS energy: 0.044 (S_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: 131 Temperature: 1.000000 Total energy: -762.901823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.901823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.996687 (E_RNA) where: Base-Base interactions energy: -512.355 where: short stacking energy: -213.157 Base-Backbone interact. energy: -1.147 local terms energy: -249.494022 where: bonds (distance) C4'-P energy: -55.232 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -64.144 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -692.585845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.585845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.729739 (E_RNA) where: Base-Base interactions energy: -464.308 where: short stacking energy: -180.155 Base-Backbone interact. energy: 0.544 local terms energy: -229.964985 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 1.144 (S_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: 131 Temperature: 1.100000 Total energy: -624.384506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.384506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.693517 (E_RNA) where: Base-Base interactions energy: -422.091 where: short stacking energy: -180.478 Base-Backbone interact. energy: -0.721 local terms energy: -201.881128 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. 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: -599.762229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.762229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.865663 (E_RNA) where: Base-Base interactions energy: -387.685 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.576 local terms energy: -211.604700 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -460.915185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.915185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.126959 (E_RNA) where: Base-Base interactions energy: -295.248 where: short stacking energy: -134.930 Base-Backbone interact. energy: -0.669 local terms energy: -165.209958 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -437.757465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.757465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.274880 (E_RNA) where: Base-Base interactions energy: -272.862 where: short stacking energy: -131.148 Base-Backbone interact. energy: -0.627 local terms energy: -164.786276 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -380.696980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.696980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.860031 (E_RNA) where: Base-Base interactions energy: -206.276 where: short stacking energy: -102.901 Base-Backbone interact. energy: -0.461 local terms energy: -174.123179 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -12.738 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -363.461007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.461007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.328155 (E_RNA) where: Base-Base interactions energy: -200.358 where: short stacking energy: -98.515 Base-Backbone interact. energy: -0.216 local terms energy: -163.754758 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -19.483 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -809.980228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.980228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.359042 (E_RNA) where: Base-Base interactions energy: -556.334 where: short stacking energy: -222.211 Base-Backbone interact. energy: -0.857 local terms energy: -253.168121 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -72.267 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -768.912144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.912144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.854661 (E_RNA) where: Base-Base interactions energy: -518.412 where: short stacking energy: -223.892 Base-Backbone interact. energy: -0.150 local terms energy: -251.292509 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -62.182 Dist. restrs. and SS energy: 0.943 (S_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: 132 Temperature: 1.000000 Total energy: -785.684147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.684147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.858050 (E_RNA) where: Base-Base interactions energy: -527.657 where: short stacking energy: -215.948 Base-Backbone interact. energy: -1.574 local terms energy: -256.627077 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -66.629 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -701.046363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.046363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.511390 (E_RNA) where: Base-Base interactions energy: -460.184 where: short stacking energy: -186.401 Base-Backbone interact. energy: -1.070 local terms energy: -240.258136 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -57.595 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. 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: -650.732069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.732069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.894815 (E_RNA) where: Base-Base interactions energy: -445.475 where: short stacking energy: -195.784 Base-Backbone interact. energy: -0.575 local terms energy: -204.844399 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -609.039139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.039139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.152299 (E_RNA) where: Base-Base interactions energy: -410.917 where: short stacking energy: -179.594 Base-Backbone interact. energy: -1.663 local terms energy: -197.572099 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -481.109319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.109319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.522110 (E_RNA) where: Base-Base interactions energy: -290.274 where: short stacking energy: -137.763 Base-Backbone interact. energy: -0.500 local terms energy: -190.748663 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -481.661830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.661830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.852581 (E_RNA) where: Base-Base interactions energy: -302.420 where: short stacking energy: -126.357 Base-Backbone interact. energy: 0.162 local terms energy: -179.594193 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -357.534225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.534225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.774488 (E_RNA) where: Base-Base interactions energy: -208.944 where: short stacking energy: -87.653 Base-Backbone interact. energy: -0.634 local terms energy: -148.196572 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -372.705710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.705710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.184040 (E_RNA) where: Base-Base interactions energy: -205.450 where: short stacking energy: -94.278 Base-Backbone interact. energy: 0.931 local terms energy: -168.665084 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -800.745473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.745473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.163802 (E_RNA) where: Base-Base interactions energy: -547.565 where: short stacking energy: -225.525 Base-Backbone interact. energy: 2.017 local terms energy: -255.616515 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -66.429 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -800.547928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.547928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.329523 (E_RNA) where: Base-Base interactions energy: -539.712 where: short stacking energy: -229.937 Base-Backbone interact. energy: -1.460 local terms energy: -260.157267 where: bonds (distance) C4'-P energy: -53.973 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -70.759 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -732.048054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.048054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.865470 (E_RNA) where: Base-Base interactions energy: -486.624 where: short stacking energy: -220.731 Base-Backbone interact. energy: -0.672 local terms energy: -245.569735 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -59.399 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -722.462648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.462648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.480537 (E_RNA) where: Base-Base interactions energy: -479.764 where: short stacking energy: -185.154 Base-Backbone interact. energy: 0.440 local terms energy: -244.156318 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -60.356 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. 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: -645.126153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.126153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.246877 (E_RNA) where: Base-Base interactions energy: -434.153 where: short stacking energy: -175.220 Base-Backbone interact. energy: -0.532 local terms energy: -210.561496 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -547.160792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.160792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.240428 (E_RNA) where: Base-Base interactions energy: -371.159 where: short stacking energy: -141.158 Base-Backbone interact. energy: -1.610 local terms energy: -175.471872 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -493.382160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.382160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.511577 (E_RNA) where: Base-Base interactions energy: -288.227 where: short stacking energy: -138.972 Base-Backbone interact. energy: 1.089 local terms energy: -207.372996 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -454.486282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.486282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.227695 (E_RNA) where: Base-Base interactions energy: -263.768 where: short stacking energy: -131.254 Base-Backbone interact. energy: -1.313 local terms energy: -190.147470 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -365.801799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.801799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.865936 (E_RNA) where: Base-Base interactions energy: -217.321 where: short stacking energy: -113.526 Base-Backbone interact. energy: 1.428 local terms energy: -150.973389 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -402.142647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.142647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.626439 (E_RNA) where: Base-Base interactions energy: -240.566 where: short stacking energy: -99.485 Base-Backbone interact. energy: -1.882 local terms energy: -160.178138 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. 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: -823.666012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.666012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.239694 (E_RNA) where: Base-Base interactions energy: -561.637 where: short stacking energy: -240.276 Base-Backbone interact. energy: 0.879 local terms energy: -263.481792 where: bonds (distance) C4'-P energy: -57.100 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -66.880 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -769.565608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.565608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.854133 (E_RNA) where: Base-Base interactions energy: -531.129 where: short stacking energy: -221.652 Base-Backbone interact. energy: -1.099 local terms energy: -237.625968 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -56.409 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. 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: -721.306880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.306880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.700091 (E_RNA) where: Base-Base interactions energy: -483.539 where: short stacking energy: -218.037 Base-Backbone interact. energy: -1.093 local terms energy: -237.068263 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -63.279 Dist. restrs. and SS energy: 0.393 (S_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: -713.588834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.588834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.501765 (E_RNA) where: Base-Base interactions energy: -477.685 where: short stacking energy: -209.254 Base-Backbone interact. energy: 1.952 local terms energy: -238.769636 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -56.497 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. 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: -655.649021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.649021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.512178 (E_RNA) where: Base-Base interactions energy: -446.213 where: short stacking energy: -196.221 Base-Backbone interact. energy: -0.936 local terms energy: -209.363849 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -573.951205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.951205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.958416 (E_RNA) where: Base-Base interactions energy: -371.107 where: short stacking energy: -159.818 Base-Backbone interact. energy: 2.130 local terms energy: -204.981971 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. 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: -553.405353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.405353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.907890 (E_RNA) where: Base-Base interactions energy: -346.432 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.723 local terms energy: -206.752625 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -432.324214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.324214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.959454 (E_RNA) where: Base-Base interactions energy: -277.115 where: short stacking energy: -132.075 Base-Backbone interact. energy: 0.642 local terms energy: -157.486087 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -482.417039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.417039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.674050 (E_RNA) where: Base-Base interactions energy: -313.672 where: short stacking energy: -135.925 Base-Backbone interact. energy: 3.825 local terms energy: -172.827467 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -347.161629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.161629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.840187 (E_RNA) where: Base-Base interactions energy: -218.550 where: short stacking energy: -81.722 Base-Backbone interact. energy: 2.032 local terms energy: -131.322208 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. 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: -832.897062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.897062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.123330 (E_RNA) where: Base-Base interactions energy: -576.392 where: short stacking energy: -242.907 Base-Backbone interact. energy: 0.148 local terms energy: -256.878676 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -65.038 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -775.508688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.508688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.641312 (E_RNA) where: Base-Base interactions energy: -531.898 where: short stacking energy: -220.992 Base-Backbone interact. energy: -0.702 local terms energy: -243.040838 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -67.793 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -721.800578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.800578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.022982 (E_RNA) where: Base-Base interactions energy: -470.852 where: short stacking energy: -196.272 Base-Backbone interact. energy: -0.164 local terms energy: -252.007292 where: bonds (distance) C4'-P energy: -54.405 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -55.013 Dist. restrs. and SS energy: 1.222 (S_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: -706.105545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.105545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.329597 (E_RNA) where: Base-Base interactions energy: -483.538 where: short stacking energy: -202.754 Base-Backbone interact. energy: -0.569 local terms energy: -223.222484 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -56.221 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. 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: -674.281984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.281984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.926658 (E_RNA) where: Base-Base interactions energy: -464.207 where: short stacking energy: -169.078 Base-Backbone interact. energy: -1.787 local terms energy: -208.932358 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -574.665740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.665740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.979516 (E_RNA) where: Base-Base interactions energy: -375.496 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.811 local terms energy: -198.672837 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. 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: -507.602541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.602541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.957053 (E_RNA) where: Base-Base interactions energy: -311.277 where: short stacking energy: -141.105 Base-Backbone interact. energy: -1.368 local terms energy: -195.312016 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -477.392712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.392712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.615511 (E_RNA) where: Base-Base interactions energy: -292.943 where: short stacking energy: -142.299 Base-Backbone interact. energy: -1.035 local terms energy: -183.638110 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 0.223 (S_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: -439.155866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.155866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.433451 (E_RNA) where: Base-Base interactions energy: -274.406 where: short stacking energy: -109.902 Base-Backbone interact. energy: -1.259 local terms energy: -164.767626 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -339.486490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.486490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.199733 (E_RNA) where: Base-Base interactions energy: -196.292 where: short stacking energy: -89.822 Base-Backbone interact. energy: 3.353 local terms energy: -147.260449 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -803.042681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.042681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.147586 (E_RNA) where: Base-Base interactions energy: -546.484 where: short stacking energy: -235.331 Base-Backbone interact. energy: -0.200 local terms energy: -256.463704 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -66.632 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. 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: -792.981319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.981319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.042063 (E_RNA) where: Base-Base interactions energy: -549.640 where: short stacking energy: -231.593 Base-Backbone interact. energy: 6.305 local terms energy: -249.707229 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -66.335 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -710.644469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.644469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.890436 (E_RNA) where: Base-Base interactions energy: -494.843 where: short stacking energy: -203.553 Base-Backbone interact. energy: -1.107 local terms energy: -214.940057 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -657.786815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.786815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.230359 (E_RNA) where: Base-Base interactions energy: -440.852 where: short stacking energy: -175.065 Base-Backbone interact. energy: -0.116 local terms energy: -217.262149 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -54.672 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. 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: -651.178110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.178110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.174561 (E_RNA) where: Base-Base interactions energy: -442.134 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.836 local terms energy: -210.204061 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -542.885024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.885024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.748798 (E_RNA) where: Base-Base interactions energy: -347.617 where: short stacking energy: -142.253 Base-Backbone interact. energy: -4.014 local terms energy: -192.118561 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. 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: -473.773421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.773421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.348164 (E_RNA) where: Base-Base interactions energy: -312.250 where: short stacking energy: -140.147 Base-Backbone interact. energy: -0.219 local terms energy: -161.879602 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -432.345869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.345869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.924590 (E_RNA) where: Base-Base interactions energy: -255.125 where: short stacking energy: -116.779 Base-Backbone interact. energy: -2.284 local terms energy: -176.515531 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -413.788410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.788410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.973171 (E_RNA) where: Base-Base interactions energy: -249.719 where: short stacking energy: -113.740 Base-Backbone interact. energy: -1.168 local terms energy: -163.085509 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.185 (S_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: 136 Temperature: 1.350000 Total energy: -417.247841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.247841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.485775 (E_RNA) where: Base-Base interactions energy: -266.620 where: short stacking energy: -128.324 Base-Backbone interact. energy: 0.719 local terms energy: -151.584780 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -801.637135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.637135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.227423 (E_RNA) where: Base-Base interactions energy: -538.049 where: short stacking energy: -241.954 Base-Backbone interact. energy: -0.630 local terms energy: -263.549050 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -56.938 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -69.432 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. 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: -806.532223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.532223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.810205 (E_RNA) where: Base-Base interactions energy: -545.466 where: short stacking energy: -242.379 Base-Backbone interact. energy: -0.933 local terms energy: -260.411428 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -60.030 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -65.663 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -730.865550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.865550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.230262 (E_RNA) where: Base-Base interactions energy: -511.385 where: short stacking energy: -198.933 Base-Backbone interact. energy: -1.998 local terms energy: -217.847785 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -55.512 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -670.143996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.143996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.255201 (E_RNA) where: Base-Base interactions energy: -455.185 where: short stacking energy: -188.143 Base-Backbone interact. energy: -2.045 local terms energy: -213.024413 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.111 (S_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: 137 Temperature: 1.100000 Total energy: -657.086737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.086737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.356862 (E_RNA) where: Base-Base interactions energy: -427.407 where: short stacking energy: -194.831 Base-Backbone interact. energy: -0.431 local terms energy: -229.519206 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -58.615 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -549.950716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.950716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.225174 (E_RNA) where: Base-Base interactions energy: -353.847 where: short stacking energy: -151.648 Base-Backbone interact. energy: 0.253 local terms energy: -196.630977 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. 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: -465.787789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.787789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.566886 (E_RNA) where: Base-Base interactions energy: -292.353 where: short stacking energy: -136.206 Base-Backbone interact. energy: 0.973 local terms energy: -178.186293 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -412.061758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.061758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.319592 (E_RNA) where: Base-Base interactions energy: -249.756 where: short stacking energy: -117.946 Base-Backbone interact. energy: -2.485 local terms energy: -160.078110 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -410.809642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.809642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.669240 (E_RNA) where: Base-Base interactions energy: -238.053 where: short stacking energy: -113.447 Base-Backbone interact. energy: -3.112 local terms energy: -170.503982 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.860 (S_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: 137 Temperature: 1.350000 Total energy: -394.987598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.987598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.575126 (E_RNA) where: Base-Base interactions energy: -221.769 where: short stacking energy: -94.633 Base-Backbone interact. energy: -1.025 local terms energy: -172.781230 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. 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: -825.942725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.942725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.033824 (E_RNA) where: Base-Base interactions energy: -567.882 where: short stacking energy: -257.164 Base-Backbone interact. energy: 0.505 local terms energy: -258.656467 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -55.270 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -73.227 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -774.217515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.217515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.042586 (E_RNA) where: Base-Base interactions energy: -526.766 where: short stacking energy: -226.788 Base-Backbone interact. energy: -0.484 local terms energy: -247.793295 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -63.491 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. 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: -748.835865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.835865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.070316 (E_RNA) where: Base-Base interactions energy: -523.202 where: short stacking energy: -218.078 Base-Backbone interact. energy: 1.971 local terms energy: -227.839633 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -61.990 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -669.563881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.563881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.811716 (E_RNA) where: Base-Base interactions energy: -465.458 where: short stacking energy: -196.079 Base-Backbone interact. energy: -0.495 local terms energy: -203.858981 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.248 (S_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: 138 Temperature: 1.100000 Total energy: -571.824081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.824081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.031185 (E_RNA) where: Base-Base interactions energy: -359.318 where: short stacking energy: -163.009 Base-Backbone interact. energy: -2.212 local terms energy: -210.501474 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.207 (S_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: 138 Temperature: 1.150000 Total energy: -609.556657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.556657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.127241 (E_RNA) where: Base-Base interactions energy: -405.436 where: short stacking energy: -175.335 Base-Backbone interact. energy: -0.047 local terms energy: -204.643859 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -53.214 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -468.996022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.996022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.225761 (E_RNA) where: Base-Base interactions energy: -295.966 where: short stacking energy: -138.172 Base-Backbone interact. energy: 3.784 local terms energy: -177.043247 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -397.736353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.736353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.143080 (E_RNA) where: Base-Base interactions energy: -227.762 where: short stacking energy: -103.496 Base-Backbone interact. energy: -2.617 local terms energy: -167.763795 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.407 (S_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: -403.613029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.613029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.263276 (E_RNA) where: Base-Base interactions energy: -249.069 where: short stacking energy: -103.200 Base-Backbone interact. energy: 3.095 local terms energy: -158.289612 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -387.455325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.455325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.847832 (E_RNA) where: Base-Base interactions energy: -228.625 where: short stacking energy: -97.642 Base-Backbone interact. energy: 1.592 local terms energy: -160.815064 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -10.342 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. 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: -823.166430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.166430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.938258 (E_RNA) where: Base-Base interactions energy: -560.526 where: short stacking energy: -244.469 Base-Backbone interact. energy: -0.919 local terms energy: -262.492836 where: bonds (distance) C4'-P energy: -55.414 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -41.354 tors. eta vs tors. theta energy: -71.038 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -769.496293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.496293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.057914 (E_RNA) where: Base-Base interactions energy: -530.448 where: short stacking energy: -220.692 Base-Backbone interact. energy: -0.781 local terms energy: -238.829643 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -59.574 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. 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: -732.327355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.327355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.415402 (E_RNA) where: Base-Base interactions energy: -503.425 where: short stacking energy: -207.797 Base-Backbone interact. energy: -1.533 local terms energy: -227.457419 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -56.289 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -667.308686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.308686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.437271 (E_RNA) where: Base-Base interactions energy: -451.785 where: short stacking energy: -183.765 Base-Backbone interact. energy: -0.010 local terms energy: -215.642420 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.129 (S_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: 139 Temperature: 1.100000 Total energy: -577.880023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.880023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207273 (E_RNA) where: Base-Base interactions energy: -372.994 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.989 local terms energy: -204.224288 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 0.327 (S_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: 139 Temperature: 1.150000 Total energy: -627.922960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.922960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.258583 (E_RNA) where: Base-Base interactions energy: -418.392 where: short stacking energy: -186.649 Base-Backbone interact. energy: -0.631 local terms energy: -209.236529 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -443.475320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.475320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.748376 (E_RNA) where: Base-Base interactions energy: -273.074 where: short stacking energy: -110.826 Base-Backbone interact. energy: -0.753 local terms energy: -169.921968 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -408.070481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.070481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.115427 (E_RNA) where: Base-Base interactions energy: -225.502 where: short stacking energy: -108.151 Base-Backbone interact. energy: 0.332 local terms energy: -182.945791 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -384.137710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.137710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.771671 (E_RNA) where: Base-Base interactions energy: -230.739 where: short stacking energy: -97.202 Base-Backbone interact. energy: 3.460 local terms energy: -158.492199 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -326.806443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.806443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.213056 (E_RNA) where: Base-Base interactions energy: -187.083 where: short stacking energy: -81.117 Base-Backbone interact. energy: -1.336 local terms energy: -138.793827 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. 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: -824.586695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.586695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.596811 (E_RNA) where: Base-Base interactions energy: -559.644 where: short stacking energy: -244.870 Base-Backbone interact. energy: -0.444 local terms energy: -264.509429 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -760.334542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.334542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.955429 (E_RNA) where: Base-Base interactions energy: -527.144 where: short stacking energy: -219.633 Base-Backbone interact. energy: -0.010 local terms energy: -233.801885 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -69.101 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -684.113901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.113901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.479437 (E_RNA) where: Base-Base interactions energy: -470.859 where: short stacking energy: -186.960 Base-Backbone interact. energy: -1.081 local terms energy: -212.539172 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.366 (S_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: 140 Temperature: 1.050000 Total energy: -700.933228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.933228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.762395 (E_RNA) where: Base-Base interactions energy: -475.626 where: short stacking energy: -188.618 Base-Backbone interact. energy: 0.236 local terms energy: -226.372438 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -56.234 Dist. restrs. and SS energy: 0.829 (S_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: 140 Temperature: 1.100000 Total energy: -625.086748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.086748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.118886 (E_RNA) where: Base-Base interactions energy: -413.135 where: short stacking energy: -169.808 Base-Backbone interact. energy: 0.493 local terms energy: -212.476475 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -583.635327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.635327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.224720 (E_RNA) where: Base-Base interactions energy: -388.021 where: short stacking energy: -150.370 Base-Backbone interact. energy: -0.956 local terms energy: -196.247498 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. 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: -469.730754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.730754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.351351 (E_RNA) where: Base-Base interactions energy: -281.036 where: short stacking energy: -132.263 Base-Backbone interact. energy: 0.541 local terms energy: -189.856726 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -396.931931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.931931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.200599 (E_RNA) where: Base-Base interactions energy: -225.021 where: short stacking energy: -99.388 Base-Backbone interact. energy: -1.562 local terms energy: -170.617773 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -16.539 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -411.771570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.771570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.738310 (E_RNA) where: Base-Base interactions energy: -250.258 where: short stacking energy: -109.114 Base-Backbone interact. energy: -0.875 local terms energy: -161.605876 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -333.200168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.200168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.797366 (E_RNA) where: Base-Base interactions energy: -200.748 where: short stacking energy: -89.413 Base-Backbone interact. energy: 1.195 local terms energy: -134.244091 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. 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: -814.758819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.758819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.896246 (E_RNA) where: Base-Base interactions energy: -560.319 where: short stacking energy: -236.379 Base-Backbone interact. energy: -1.573 local terms energy: -253.004264 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -68.373 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -754.015118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.015118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.455996 (E_RNA) where: Base-Base interactions energy: -513.025 where: short stacking energy: -218.273 Base-Backbone interact. energy: -0.655 local terms energy: -240.775842 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -63.422 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -713.945925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.945925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.770259 (E_RNA) where: Base-Base interactions energy: -486.127 where: short stacking energy: -220.821 Base-Backbone interact. energy: 0.535 local terms energy: -229.178056 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -53.147 Dist. restrs. and SS energy: 0.824 (S_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: 141 Temperature: 1.050000 Total energy: -730.502811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.502811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.417372 (E_RNA) where: Base-Base interactions energy: -490.633 where: short stacking energy: -211.974 Base-Backbone interact. energy: 0.458 local terms energy: -241.242741 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -61.587 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -622.815870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.815870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.949550 (E_RNA) where: Base-Base interactions energy: -405.276 where: short stacking energy: -171.104 Base-Backbone interact. energy: 0.603 local terms energy: -218.276755 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -501.840544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.840544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.317018 (E_RNA) where: Base-Base interactions energy: -296.297 where: short stacking energy: -141.225 Base-Backbone interact. energy: 1.032 local terms energy: -207.051707 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -530.569613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.569613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.704147 (E_RNA) where: Base-Base interactions energy: -321.907 where: short stacking energy: -149.285 Base-Backbone interact. energy: -1.438 local terms energy: -208.359436 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -380.736480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.736480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.110629 (E_RNA) where: Base-Base interactions energy: -212.915 where: short stacking energy: -102.366 Base-Backbone interact. energy: -0.527 local terms energy: -167.668379 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -17.000 Dist. restrs. and SS energy: 0.374 (S_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: 141 Temperature: 1.300000 Total energy: -374.121887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.121887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.422272 (E_RNA) where: Base-Base interactions energy: -211.665 where: short stacking energy: -97.860 Base-Backbone interact. energy: 2.185 local terms energy: -164.941809 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -355.238286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.238286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.307705 (E_RNA) where: Base-Base interactions energy: -204.560 where: short stacking energy: -105.698 Base-Backbone interact. energy: 0.082 local terms energy: -150.829865 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. 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: -821.233410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.233410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.912797 (E_RNA) where: Base-Base interactions energy: -563.739 where: short stacking energy: -238.101 Base-Backbone interact. energy: -2.143 local terms energy: -256.031043 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -68.327 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -750.757212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.757212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.108348 (E_RNA) where: Base-Base interactions energy: -517.840 where: short stacking energy: -216.314 Base-Backbone interact. energy: -0.806 local terms energy: -232.461571 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -63.826 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. 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: -746.681065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.681065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.305558 (E_RNA) where: Base-Base interactions energy: -518.913 where: short stacking energy: -229.487 Base-Backbone interact. energy: -0.060 local terms energy: -228.332706 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -58.132 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -689.844172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.844172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.952361 (E_RNA) where: Base-Base interactions energy: -458.192 where: short stacking energy: -189.285 Base-Backbone interact. energy: -3.270 local terms energy: -228.490817 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -621.479628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.479628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.762396 (E_RNA) where: Base-Base interactions energy: -407.533 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.743 local terms energy: -213.486475 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -481.726738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.726738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.873550 (E_RNA) where: Base-Base interactions energy: -307.302 where: short stacking energy: -129.975 Base-Backbone interact. energy: -0.141 local terms energy: -174.429976 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -20.080 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. 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: -547.292842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.292842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.907163 (E_RNA) where: Base-Base interactions energy: -364.752 where: short stacking energy: -161.033 Base-Backbone interact. energy: 2.462 local terms energy: -185.617281 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -387.429938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.429938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.733355 (E_RNA) where: Base-Base interactions energy: -226.451 where: short stacking energy: -109.639 Base-Backbone interact. energy: -2.486 local terms energy: -158.796055 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 0.303 (S_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: 142 Temperature: 1.300000 Total energy: -431.804233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.804233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.089939 (E_RNA) where: Base-Base interactions energy: -250.767 where: short stacking energy: -114.184 Base-Backbone interact. energy: -0.960 local terms energy: -181.363589 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -315.796996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.796996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.303488 (E_RNA) where: Base-Base interactions energy: -175.569 where: short stacking energy: -96.680 Base-Backbone interact. energy: 1.771 local terms energy: -145.505397 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -16.515 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. 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: -821.403698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.403698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.687555 (E_RNA) where: Base-Base interactions energy: -552.768 where: short stacking energy: -235.663 Base-Backbone interact. energy: -0.850 local terms energy: -268.069842 where: bonds (distance) C4'-P energy: -55.820 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -67.644 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -764.082268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.082268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.122003 (E_RNA) where: Base-Base interactions energy: -531.579 where: short stacking energy: -228.623 Base-Backbone interact. energy: -0.156 local terms energy: -232.387199 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -58.372 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -728.672746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.672746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.712992 (E_RNA) where: Base-Base interactions energy: -487.808 where: short stacking energy: -222.091 Base-Backbone interact. energy: -2.137 local terms energy: -238.768138 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -64.673 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -686.502055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.502055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.184227 (E_RNA) where: Base-Base interactions energy: -463.066 where: short stacking energy: -200.285 Base-Backbone interact. energy: -0.612 local terms energy: -223.506570 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -56.498 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -642.904161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.904161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.449564 (E_RNA) where: Base-Base interactions energy: -429.028 where: short stacking energy: -177.458 Base-Backbone interact. energy: 0.313 local terms energy: -214.733870 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -541.856981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.856981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.387608 (E_RNA) where: Base-Base interactions energy: -344.035 where: short stacking energy: -141.856 Base-Backbone interact. energy: -1.286 local terms energy: -197.066450 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -478.011682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.011682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.942469 (E_RNA) where: Base-Base interactions energy: -278.478 where: short stacking energy: -123.406 Base-Backbone interact. energy: -1.461 local terms energy: -200.004285 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -434.123004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.123004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.208239 (E_RNA) where: Base-Base interactions energy: -276.443 where: short stacking energy: -110.529 Base-Backbone interact. energy: -0.757 local terms energy: -158.008866 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -381.717953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.717953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.866159 (E_RNA) where: Base-Base interactions energy: -220.477 where: short stacking energy: -107.697 Base-Backbone interact. energy: -1.149 local terms energy: -160.240410 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -334.475689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.475689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.919597 (E_RNA) where: Base-Base interactions energy: -170.941 where: short stacking energy: -95.942 Base-Backbone interact. energy: 2.641 local terms energy: -173.619790 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. 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: -816.109628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.109628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.391922 (E_RNA) where: Base-Base interactions energy: -553.416 where: short stacking energy: -229.224 Base-Backbone interact. energy: -1.264 local terms energy: -261.711727 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -71.130 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -766.894730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.894730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.964942 (E_RNA) where: Base-Base interactions energy: -520.502 where: short stacking energy: -216.040 Base-Backbone interact. energy: 1.138 local terms energy: -247.600705 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -63.587 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -741.660461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.660461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.593064 (E_RNA) where: Base-Base interactions energy: -504.273 where: short stacking energy: -217.871 Base-Backbone interact. energy: -0.152 local terms energy: -238.168664 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -61.899 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -655.869677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.869677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.362236 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -180.669 Base-Backbone interact. energy: -1.172 local terms energy: -226.608032 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -626.779986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.779986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.227483 (E_RNA) where: Base-Base interactions energy: -408.735 where: short stacking energy: -185.011 Base-Backbone interact. energy: -1.018 local terms energy: -217.474309 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -53.595 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -531.928675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.928675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.454983 (E_RNA) where: Base-Base interactions energy: -338.419 where: short stacking energy: -149.493 Base-Backbone interact. energy: -1.168 local terms energy: -192.867715 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -494.152960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.152960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.050881 (E_RNA) where: Base-Base interactions energy: -290.391 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.713 local terms energy: -203.946133 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -467.951455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.951455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.195354 (E_RNA) where: Base-Base interactions energy: -294.638 where: short stacking energy: -130.819 Base-Backbone interact. energy: -0.630 local terms energy: -172.927350 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -365.905317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.905317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.091178 (E_RNA) where: Base-Base interactions energy: -199.725 where: short stacking energy: -100.318 Base-Backbone interact. energy: -0.002 local terms energy: -166.363975 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -345.165180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.165180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.633022 (E_RNA) where: Base-Base interactions energy: -193.638 where: short stacking energy: -113.486 Base-Backbone interact. energy: 0.599 local terms energy: -157.594082 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. 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: -817.791865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.791865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.896624 (E_RNA) where: Base-Base interactions energy: -558.559 where: short stacking energy: -228.781 Base-Backbone interact. energy: 0.322 local terms energy: -259.659692 where: bonds (distance) C4'-P energy: -55.768 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -66.942 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -756.498338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.498338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.963194 (E_RNA) where: Base-Base interactions energy: -509.109 where: short stacking energy: -219.045 Base-Backbone interact. energy: 1.987 local terms energy: -249.841311 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -58.388 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -750.714718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.714718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.441908 (E_RNA) where: Base-Base interactions energy: -504.615 where: short stacking energy: -220.150 Base-Backbone interact. energy: -1.247 local terms energy: -245.579375 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -64.385 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -659.978254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.978254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.098784 (E_RNA) where: Base-Base interactions energy: -430.313 where: short stacking energy: -195.950 Base-Backbone interact. energy: 0.149 local terms energy: -229.934832 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -55.936 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. 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: -636.097112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.097112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.263029 (E_RNA) where: Base-Base interactions energy: -419.111 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.979 local terms energy: -216.173837 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -556.026492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.026492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.211721 (E_RNA) where: Base-Base interactions energy: -360.805 where: short stacking energy: -138.075 Base-Backbone interact. energy: -1.445 local terms energy: -193.961983 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -474.687024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.687024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.828823 (E_RNA) where: Base-Base interactions energy: -304.847 where: short stacking energy: -138.687 Base-Backbone interact. energy: -1.416 local terms energy: -168.565526 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -471.208386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.208386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.058983 (E_RNA) where: Base-Base interactions energy: -285.132 where: short stacking energy: -148.154 Base-Backbone interact. energy: -0.504 local terms energy: -186.423673 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -349.330674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.330674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.735789 (E_RNA) where: Base-Base interactions energy: -185.173 where: short stacking energy: -79.996 Base-Backbone interact. energy: 0.950 local terms energy: -165.513132 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -317.430567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.430567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.041513 (E_RNA) where: Base-Base interactions energy: -180.194 where: short stacking energy: -82.367 Base-Backbone interact. energy: -1.129 local terms energy: -136.718849 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -825.628455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.628455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.937604 (E_RNA) where: Base-Base interactions energy: -573.054 where: short stacking energy: -241.775 Base-Backbone interact. energy: 0.160 local terms energy: -253.043709 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -66.972 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -765.255432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.255432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.764060 (E_RNA) where: Base-Base interactions energy: -519.705 where: short stacking energy: -219.232 Base-Backbone interact. energy: 0.045 local terms energy: -246.103471 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -63.653 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -732.640859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.640859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.966392 (E_RNA) where: Base-Base interactions energy: -505.406 where: short stacking energy: -208.453 Base-Backbone interact. energy: -0.477 local terms energy: -227.083586 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -60.187 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -676.058576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.058576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.274247 (E_RNA) where: Base-Base interactions energy: -449.735 where: short stacking energy: -180.258 Base-Backbone interact. energy: -0.190 local terms energy: -226.349955 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. 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: -668.446280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.446280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.602446 (E_RNA) where: Base-Base interactions energy: -453.128 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.710 local terms energy: -214.764391 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -589.762628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.762628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.974096 (E_RNA) where: Base-Base interactions energy: -385.141 where: short stacking energy: -170.787 Base-Backbone interact. energy: -1.090 local terms energy: -203.743327 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -468.900971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.900971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.576717 (E_RNA) where: Base-Base interactions energy: -283.557 where: short stacking energy: -130.839 Base-Backbone interact. energy: -1.540 local terms energy: -184.479541 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -26.057 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -441.294507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.294507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.791526 (E_RNA) where: Base-Base interactions energy: -256.372 where: short stacking energy: -122.033 Base-Backbone interact. energy: -1.511 local terms energy: -183.908292 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -338.735292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.735292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.017011 (E_RNA) where: Base-Base interactions energy: -183.995 where: short stacking energy: -85.948 Base-Backbone interact. energy: 0.072 local terms energy: -159.093621 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -349.774354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.774354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.069530 (E_RNA) where: Base-Base interactions energy: -194.273 where: short stacking energy: -81.992 Base-Backbone interact. energy: -0.592 local terms energy: -155.204444 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -812.273744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.273744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.546457 (E_RNA) where: Base-Base interactions energy: -568.570 where: short stacking energy: -244.340 Base-Backbone interact. energy: -0.891 local terms energy: -243.084903 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -71.219 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -753.625431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.625431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.938839 (E_RNA) where: Base-Base interactions energy: -521.523 where: short stacking energy: -230.455 Base-Backbone interact. energy: -3.426 local terms energy: -228.989627 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -60.436 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -722.294350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.294350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.623723 (E_RNA) where: Base-Base interactions energy: -491.712 where: short stacking energy: -208.528 Base-Backbone interact. energy: -1.911 local terms energy: -229.000090 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -56.658 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -657.887986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.887986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.615270 (E_RNA) where: Base-Base interactions energy: -431.850 where: short stacking energy: -186.827 Base-Backbone interact. energy: -0.482 local terms energy: -227.283666 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 1.727 (S_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: 147 Temperature: 1.100000 Total energy: -634.946446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.946446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.424540 (E_RNA) where: Base-Base interactions energy: -424.667 where: short stacking energy: -170.198 Base-Backbone interact. energy: 2.449 local terms energy: -213.206628 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -546.643299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.643299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.989817 (E_RNA) where: Base-Base interactions energy: -335.040 where: short stacking energy: -138.446 Base-Backbone interact. energy: -0.597 local terms energy: -211.352542 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -471.532270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.532270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.734862 (E_RNA) where: Base-Base interactions energy: -290.117 where: short stacking energy: -132.425 Base-Backbone interact. energy: 0.533 local terms energy: -183.151426 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -467.201675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.201675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.832425 (E_RNA) where: Base-Base interactions energy: -278.692 where: short stacking energy: -132.891 Base-Backbone interact. energy: -1.185 local terms energy: -187.955591 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -326.645285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.645285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.089831 (E_RNA) where: Base-Base interactions energy: -180.002 where: short stacking energy: -84.693 Base-Backbone interact. energy: -0.308 local terms energy: -147.779645 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -314.774974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.774974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.355087 (E_RNA) where: Base-Base interactions energy: -176.706 where: short stacking energy: -87.711 Base-Backbone interact. energy: -0.004 local terms energy: -138.645556 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -2.783 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -766.716572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.716572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.792683 (E_RNA) where: Base-Base interactions energy: -515.323 where: short stacking energy: -228.706 Base-Backbone interact. energy: -1.058 local terms energy: -250.411388 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -66.639 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. 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: -810.819490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.819490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.616063 (E_RNA) where: Base-Base interactions energy: -551.728 where: short stacking energy: -230.507 Base-Backbone interact. energy: -2.426 local terms energy: -257.462327 where: bonds (distance) C4'-P energy: -52.522 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -64.125 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. 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: -720.941245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.941245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.365040 (E_RNA) where: Base-Base interactions energy: -501.259 where: short stacking energy: -212.690 Base-Backbone interact. energy: -0.371 local terms energy: -219.734508 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -649.811622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.811622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.858609 (E_RNA) where: Base-Base interactions energy: -433.933 where: short stacking energy: -172.347 Base-Backbone interact. energy: 0.330 local terms energy: -216.256172 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -641.808255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.808255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.427370 (E_RNA) where: Base-Base interactions energy: -427.350 where: short stacking energy: -163.281 Base-Backbone interact. energy: 0.571 local terms energy: -215.648072 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -551.944611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.944611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.185293 (E_RNA) where: Base-Base interactions energy: -359.600 where: short stacking energy: -174.577 Base-Backbone interact. energy: -1.324 local terms energy: -192.261208 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -56.738 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -491.185264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.185264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.704304 (E_RNA) where: Base-Base interactions energy: -306.073 where: short stacking energy: -136.546 Base-Backbone interact. energy: -0.237 local terms energy: -185.394506 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -451.646368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.646368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.362351 (E_RNA) where: Base-Base interactions energy: -271.140 where: short stacking energy: -133.017 Base-Backbone interact. energy: -0.432 local terms energy: -180.790254 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -357.667269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.667269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.308178 (E_RNA) where: Base-Base interactions energy: -194.691 where: short stacking energy: -101.987 Base-Backbone interact. energy: -0.550 local terms energy: -163.066994 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -12.889 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -324.243273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.243273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.119866 (E_RNA) where: Base-Base interactions energy: -181.091 where: short stacking energy: -88.107 Base-Backbone interact. energy: 1.976 local terms energy: -151.004965 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -770.104711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.104711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.614598 (E_RNA) where: Base-Base interactions energy: -522.537 where: short stacking energy: -230.296 Base-Backbone interact. energy: -0.072 local terms energy: -248.005843 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -59.246 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -64.923 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. 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: -804.193995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.193995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.643696 (E_RNA) where: Base-Base interactions energy: -542.214 where: short stacking energy: -239.760 Base-Backbone interact. energy: -3.086 local terms energy: -259.343279 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -70.059 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. 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: -724.857025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.857025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.363449 (E_RNA) where: Base-Base interactions energy: -489.972 where: short stacking energy: -197.892 Base-Backbone interact. energy: -0.101 local terms energy: -235.290898 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -54.571 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -671.344119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.344119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.347006 (E_RNA) where: Base-Base interactions energy: -468.198 where: short stacking energy: -186.190 Base-Backbone interact. energy: 1.842 local terms energy: -204.990431 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. 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: -635.566114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.566114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.412132 (E_RNA) where: Base-Base interactions energy: -415.269 where: short stacking energy: -174.435 Base-Backbone interact. energy: -0.118 local terms energy: -221.024934 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -562.829115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.829115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.675030 (E_RNA) where: Base-Base interactions energy: -361.712 where: short stacking energy: -159.174 Base-Backbone interact. energy: -1.547 local terms energy: -201.416352 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -466.499074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.499074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.294184 (E_RNA) where: Base-Base interactions energy: -299.979 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.726 local terms energy: -166.588677 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -416.865019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.865019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.607914 (E_RNA) where: Base-Base interactions energy: -260.880 where: short stacking energy: -120.908 Base-Backbone interact. energy: -0.500 local terms energy: -156.227565 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -19.223 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -415.887560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.887560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.319629 (E_RNA) where: Base-Base interactions energy: -254.037 where: short stacking energy: -109.737 Base-Backbone interact. energy: -1.932 local terms energy: -160.351208 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -304.834918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.834918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.419389 (E_RNA) where: Base-Base interactions energy: -158.217 where: short stacking energy: -72.538 Base-Backbone interact. energy: -1.449 local terms energy: -146.753364 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: 7.272 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -782.535586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.535586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.542503 (E_RNA) where: Base-Base interactions energy: -523.605 where: short stacking energy: -233.401 Base-Backbone interact. energy: -1.151 local terms energy: -257.786262 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -66.773 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. 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: -803.742633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.742633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.080513 (E_RNA) where: Base-Base interactions energy: -545.634 where: short stacking energy: -232.765 Base-Backbone interact. energy: -0.233 local terms energy: -258.213824 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -40.754 tors. eta vs tors. theta energy: -71.556 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. 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: -745.153585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.153585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.554378 (E_RNA) where: Base-Base interactions energy: -501.279 where: short stacking energy: -205.742 Base-Backbone interact. energy: 0.133 local terms energy: -244.407517 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -57.438 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -677.066622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.066622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.207198 (E_RNA) where: Base-Base interactions energy: -436.358 where: short stacking energy: -186.177 Base-Backbone interact. energy: 0.640 local terms energy: -241.488617 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -54.095 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. 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: -646.747923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.747923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.165909 (E_RNA) where: Base-Base interactions energy: -431.041 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.346 local terms energy: -215.779457 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -592.871526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.871526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.652054 (E_RNA) where: Base-Base interactions energy: -384.781 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.604 local terms energy: -208.267519 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -479.352693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.352693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.893494 (E_RNA) where: Base-Base interactions energy: -294.622 where: short stacking energy: -145.141 Base-Backbone interact. energy: 0.980 local terms energy: -186.251822 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -457.491649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.491649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.672166 (E_RNA) where: Base-Base interactions energy: -271.712 where: short stacking energy: -134.949 Base-Backbone interact. energy: 0.260 local terms energy: -186.219739 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -420.489418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.489418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.984689 (E_RNA) where: Base-Base interactions energy: -258.140 where: short stacking energy: -124.010 Base-Backbone interact. energy: -1.670 local terms energy: -162.174388 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -300.503075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.503075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.645132 (E_RNA) where: Base-Base interactions energy: -167.478 where: short stacking energy: -78.773 Base-Backbone interact. energy: -0.907 local terms energy: -137.259814 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -787.696199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.696199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.967262 (E_RNA) where: Base-Base interactions energy: -527.737 where: short stacking energy: -227.569 Base-Backbone interact. energy: -1.213 local terms energy: -259.017838 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -66.676 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -803.934487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.934487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.241656 (E_RNA) where: Base-Base interactions energy: -547.582 where: short stacking energy: -230.490 Base-Backbone interact. energy: -1.200 local terms energy: -255.460205 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -69.989 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -736.018636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.018636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.443233 (E_RNA) where: Base-Base interactions energy: -512.823 where: short stacking energy: -208.949 Base-Backbone interact. energy: -0.397 local terms energy: -223.223225 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -55.366 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. 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: -669.584726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.584726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.200822 (E_RNA) where: Base-Base interactions energy: -445.222 where: short stacking energy: -179.468 Base-Backbone interact. energy: -0.418 local terms energy: -224.560929 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -53.282 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -629.833910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.833910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.477183 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -185.821 Base-Backbone interact. energy: 2.030 local terms energy: -208.100529 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -569.833183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.833183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.733289 (E_RNA) where: Base-Base interactions energy: -358.068 where: short stacking energy: -161.644 Base-Backbone interact. energy: -1.083 local terms energy: -211.582241 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -462.559543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.559543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.603697 (E_RNA) where: Base-Base interactions energy: -278.382 where: short stacking energy: -130.582 Base-Backbone interact. energy: -0.731 local terms energy: -183.490824 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. 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: -465.898418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.898418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.119506 (E_RNA) where: Base-Base interactions energy: -292.395 where: short stacking energy: -133.161 Base-Backbone interact. energy: -0.558 local terms energy: -173.166724 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.221 (S_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: -413.303311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.303311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.740607 (E_RNA) where: Base-Base interactions energy: -248.919 where: short stacking energy: -99.784 Base-Backbone interact. energy: -1.124 local terms energy: -163.697359 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -330.750173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.750173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.865413 (E_RNA) where: Base-Base interactions energy: -183.543 where: short stacking energy: -80.382 Base-Backbone interact. energy: 0.636 local terms energy: -148.957928 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -10.937 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -814.105688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.105688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.597660 (E_RNA) where: Base-Base interactions energy: -570.152 where: short stacking energy: -229.543 Base-Backbone interact. energy: -0.580 local terms energy: -243.865503 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -69.947 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -759.586882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.586882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.612817 (E_RNA) where: Base-Base interactions energy: -518.912 where: short stacking energy: -227.315 Base-Backbone interact. energy: -2.398 local terms energy: -238.302761 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -63.148 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -732.479478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.479478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.087323 (E_RNA) where: Base-Base interactions energy: -500.528 where: short stacking energy: -204.790 Base-Backbone interact. energy: -0.649 local terms energy: -231.910066 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -57.759 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. 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: -657.067015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.067015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.295316 (E_RNA) where: Base-Base interactions energy: -451.312 where: short stacking energy: -184.368 Base-Backbone interact. energy: 0.191 local terms energy: -206.173959 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -622.429713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.429713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.615173 (E_RNA) where: Base-Base interactions energy: -417.830 where: short stacking energy: -187.159 Base-Backbone interact. energy: 0.852 local terms energy: -206.637055 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -564.413707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.413707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.859425 (E_RNA) where: Base-Base interactions energy: -362.719 where: short stacking energy: -166.325 Base-Backbone interact. energy: -1.013 local terms energy: -201.127853 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -449.755713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.755713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.911606 (E_RNA) where: Base-Base interactions energy: -272.913 where: short stacking energy: -125.958 Base-Backbone interact. energy: 0.166 local terms energy: -177.164598 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -437.976716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.976716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.035843 (E_RNA) where: Base-Base interactions energy: -271.394 where: short stacking energy: -113.462 Base-Backbone interact. energy: 0.794 local terms energy: -167.436065 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.059 (S_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: 152 Temperature: 1.300000 Total energy: -436.891089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.891089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.325317 (E_RNA) where: Base-Base interactions energy: -266.025 where: short stacking energy: -117.118 Base-Backbone interact. energy: -0.007 local terms energy: -171.292919 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -323.849608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.849608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.413138 (E_RNA) where: Base-Base interactions energy: -193.751 where: short stacking energy: -99.774 Base-Backbone interact. energy: 3.847 local terms energy: -138.509210 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -828.348395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.348395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.470342 (E_RNA) where: Base-Base interactions energy: -564.700 where: short stacking energy: -242.342 Base-Backbone interact. energy: -2.079 local terms energy: -261.691691 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -72.169 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -761.922544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.922544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.581208 (E_RNA) where: Base-Base interactions energy: -520.879 where: short stacking energy: -228.210 Base-Backbone interact. energy: -1.596 local terms energy: -240.106507 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -65.573 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. 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: -746.149989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.149989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.753285 (E_RNA) where: Base-Base interactions energy: -518.715 where: short stacking energy: -230.290 Base-Backbone interact. energy: 5.345 local terms energy: -233.384042 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -54.503 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -656.332397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.332397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.628777 (E_RNA) where: Base-Base interactions energy: -434.544 where: short stacking energy: -186.696 Base-Backbone interact. energy: 0.299 local terms energy: -222.383643 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. 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: -638.011280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.011280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.078796 (E_RNA) where: Base-Base interactions energy: -432.010 where: short stacking energy: -174.939 Base-Backbone interact. energy: -0.969 local terms energy: -206.099192 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -548.256330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.256330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.293184 (E_RNA) where: Base-Base interactions energy: -361.411 where: short stacking energy: -152.615 Base-Backbone interact. energy: 1.501 local terms energy: -188.383310 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -452.321322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.321322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.261891 (E_RNA) where: Base-Base interactions energy: -265.587 where: short stacking energy: -120.750 Base-Backbone interact. energy: -1.287 local terms energy: -186.387683 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -470.972467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.972467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.296085 (E_RNA) where: Base-Base interactions energy: -304.353 where: short stacking energy: -146.108 Base-Backbone interact. energy: -1.264 local terms energy: -166.679305 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 1.324 (S_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: 153 Temperature: 1.300000 Total energy: -420.340260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.340260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.585224 (E_RNA) where: Base-Base interactions energy: -255.400 where: short stacking energy: -107.200 Base-Backbone interact. energy: 1.852 local terms energy: -167.036546 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -331.873422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.873422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.049339 (E_RNA) where: Base-Base interactions energy: -196.416 where: short stacking energy: -99.477 Base-Backbone interact. energy: 0.894 local terms energy: -136.527321 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -821.092256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.092256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.209644 (E_RNA) where: Base-Base interactions energy: -560.605 where: short stacking energy: -244.840 Base-Backbone interact. energy: 0.483 local terms energy: -261.087801 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -69.490 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -752.322391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.322391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.414939 (E_RNA) where: Base-Base interactions energy: -513.813 where: short stacking energy: -230.276 Base-Backbone interact. energy: -0.104 local terms energy: -238.498705 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -65.919 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. 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: -761.773715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.773715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.931415 (E_RNA) where: Base-Base interactions energy: -503.806 where: short stacking energy: -215.831 Base-Backbone interact. energy: -0.459 local terms energy: -257.666522 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -685.183385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.183385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.881655 (E_RNA) where: Base-Base interactions energy: -457.738 where: short stacking energy: -220.644 Base-Backbone interact. energy: 1.086 local terms energy: -229.228806 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -54.558 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. 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: -603.353742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.353742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.678035 (E_RNA) where: Base-Base interactions energy: -405.370 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.462 local terms energy: -197.846403 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -541.446123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.446123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.829196 (E_RNA) where: Base-Base interactions energy: -365.052 where: short stacking energy: -166.859 Base-Backbone interact. energy: -1.155 local terms energy: -175.621821 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -467.587830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.587830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.918746 (E_RNA) where: Base-Base interactions energy: -284.721 where: short stacking energy: -124.838 Base-Backbone interact. energy: 1.959 local terms energy: -185.156763 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -387.618825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.618825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.686462 (E_RNA) where: Base-Base interactions energy: -221.419 where: short stacking energy: -110.145 Base-Backbone interact. energy: -0.429 local terms energy: -165.838854 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.068 (S_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: -416.335305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.335305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.424217 (E_RNA) where: Base-Base interactions energy: -243.012 where: short stacking energy: -108.102 Base-Backbone interact. energy: -0.689 local terms energy: -172.723820 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -332.261831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.261831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.265632 (E_RNA) where: Base-Base interactions energy: -183.589 where: short stacking energy: -79.235 Base-Backbone interact. energy: -0.640 local terms energy: -155.036582 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -814.907960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.907960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.689299 (E_RNA) where: Base-Base interactions energy: -564.055 where: short stacking energy: -247.485 Base-Backbone interact. energy: -2.111 local terms energy: -249.523587 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -68.813 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -761.501946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.501946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.597717 (E_RNA) where: Base-Base interactions energy: -519.481 where: short stacking energy: -229.104 Base-Backbone interact. energy: 0.510 local terms energy: -242.626374 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -57.497 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -64.779 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -737.449796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.449796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.651424 (E_RNA) where: Base-Base interactions energy: -501.178 where: short stacking energy: -208.653 Base-Backbone interact. energy: -0.836 local terms energy: -235.637338 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -650.856984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.856984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.904772 (E_RNA) where: Base-Base interactions energy: -419.304 where: short stacking energy: -183.582 Base-Backbone interact. energy: 0.300 local terms energy: -231.900054 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. 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: -611.225606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.225606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.599321 (E_RNA) where: Base-Base interactions energy: -405.202 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.173 local terms energy: -206.224330 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -488.013505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.013505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.344953 (E_RNA) where: Base-Base interactions energy: -282.726 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.509 local terms energy: -206.110325 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. 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: -520.864927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.864927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.343350 (E_RNA) where: Base-Base interactions energy: -332.611 where: short stacking energy: -146.020 Base-Backbone interact. energy: -0.356 local terms energy: -188.376410 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. 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: -428.678430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.678430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.749378 (E_RNA) where: Base-Base interactions energy: -248.963 where: short stacking energy: -119.697 Base-Backbone interact. energy: -0.552 local terms energy: -180.234295 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -392.877090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.877090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.877090 (E_RNA) where: Base-Base interactions energy: -234.318 where: short stacking energy: -104.406 Base-Backbone interact. energy: -0.139 local terms energy: -158.420975 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -26.503 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: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -311.229065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.229065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.334076 (E_RNA) where: Base-Base interactions energy: -164.374 where: short stacking energy: -63.617 Base-Backbone interact. energy: 0.327 local terms energy: -154.286734 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -819.667153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.667153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.573774 (E_RNA) where: Base-Base interactions energy: -555.685 where: short stacking energy: -249.248 Base-Backbone interact. energy: -0.404 local terms energy: -264.484775 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -70.450 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -755.267063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.267063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.865436 (E_RNA) where: Base-Base interactions energy: -523.511 where: short stacking energy: -223.703 Base-Backbone interact. energy: -0.292 local terms energy: -232.061775 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -61.491 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -736.257481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.257481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.299265 (E_RNA) where: Base-Base interactions energy: -490.113 where: short stacking energy: -211.948 Base-Backbone interact. energy: -1.592 local terms energy: -244.594108 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: 0.042 (S_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: 156 Temperature: 1.050000 Total energy: -662.019836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.019836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.483703 (E_RNA) where: Base-Base interactions energy: -434.954 where: short stacking energy: -177.621 Base-Backbone interact. energy: 1.481 local terms energy: -229.010279 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. 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: -642.112942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.112942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.545799 (E_RNA) where: Base-Base interactions energy: -437.473 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.498 local terms energy: -204.574788 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -509.981395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.981395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.153354 (E_RNA) where: Base-Base interactions energy: -313.138 where: short stacking energy: -138.625 Base-Backbone interact. energy: -0.725 local terms energy: -196.290093 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. 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: -520.470717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.470717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.498453 (E_RNA) where: Base-Base interactions energy: -341.589 where: short stacking energy: -130.654 Base-Backbone interact. energy: 1.559 local terms energy: -180.468807 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. 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: -422.188862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.188862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.378992 (E_RNA) where: Base-Base interactions energy: -243.823 where: short stacking energy: -130.473 Base-Backbone interact. energy: -1.521 local terms energy: -179.035312 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -405.685038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.685038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.026684 (E_RNA) where: Base-Base interactions energy: -230.407 where: short stacking energy: -105.804 Base-Backbone interact. energy: -0.863 local terms energy: -174.757210 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -334.845033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.845033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.113907 (E_RNA) where: Base-Base interactions energy: -209.743 where: short stacking energy: -84.752 Base-Backbone interact. energy: 0.730 local terms energy: -126.101030 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -5.015 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -818.336787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.336787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.152072 (E_RNA) where: Base-Base interactions energy: -555.901 where: short stacking energy: -254.009 Base-Backbone interact. energy: -1.556 local terms energy: -261.695583 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -56.837 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -70.116 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -763.666809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.666809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.212989 (E_RNA) where: Base-Base interactions energy: -511.931 where: short stacking energy: -211.401 Base-Backbone interact. energy: -0.304 local terms energy: -251.977877 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -63.973 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -737.629947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.629947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.660772 (E_RNA) where: Base-Base interactions energy: -503.385 where: short stacking energy: -219.713 Base-Backbone interact. energy: -1.424 local terms energy: -233.851810 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -59.640 Dist. restrs. and SS energy: 1.031 (S_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: 157 Temperature: 1.050000 Total energy: -680.668462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.668462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.587609 (E_RNA) where: Base-Base interactions energy: -453.692 where: short stacking energy: -212.102 Base-Backbone interact. energy: 0.243 local terms energy: -228.138680 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. 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: -661.573706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.573706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.985765 (E_RNA) where: Base-Base interactions energy: -448.918 where: short stacking energy: -177.000 Base-Backbone interact. energy: -0.160 local terms energy: -212.908281 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. 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: -534.812149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.812149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.548950 (E_RNA) where: Base-Base interactions energy: -342.463 where: short stacking energy: -153.748 Base-Backbone interact. energy: -1.007 local terms energy: -192.079165 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -453.184909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.184909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.423966 (E_RNA) where: Base-Base interactions energy: -277.003 where: short stacking energy: -113.875 Base-Backbone interact. energy: 1.384 local terms energy: -177.804913 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -453.874911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.874911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.055776 (E_RNA) where: Base-Base interactions energy: -253.732 where: short stacking energy: -119.659 Base-Backbone interact. energy: -0.713 local terms energy: -199.611107 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.181 (S_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: 157 Temperature: 1.300000 Total energy: -412.744223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.744223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.231003 (E_RNA) where: Base-Base interactions energy: -251.578 where: short stacking energy: -95.074 Base-Backbone interact. energy: -0.526 local terms energy: -161.126316 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -352.565796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.565796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.632931 (E_RNA) where: Base-Base interactions energy: -191.107 where: short stacking energy: -100.643 Base-Backbone interact. energy: -0.579 local terms energy: -161.947029 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -811.707851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.707851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.340277 (E_RNA) where: Base-Base interactions energy: -553.932 where: short stacking energy: -237.716 Base-Backbone interact. energy: -0.682 local terms energy: -257.726387 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -69.916 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -771.996369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.996369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.472644 (E_RNA) where: Base-Base interactions energy: -537.506 where: short stacking energy: -238.797 Base-Backbone interact. energy: 1.541 local terms energy: -236.507672 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -64.604 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -758.358075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.358075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.533606 (E_RNA) where: Base-Base interactions energy: -522.940 where: short stacking energy: -228.098 Base-Backbone interact. energy: 0.692 local terms energy: -236.285126 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -62.644 Dist. restrs. and SS energy: 0.176 (S_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: 158 Temperature: 1.050000 Total energy: -667.609148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.609148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.072498 (E_RNA) where: Base-Base interactions energy: -443.105 where: short stacking energy: -212.127 Base-Backbone interact. energy: 1.733 local terms energy: -226.700736 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -59.601 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. 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: -685.123758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.123758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.104884 (E_RNA) where: Base-Base interactions energy: -474.810 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.959 local terms energy: -210.336033 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. 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: -539.558005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.558005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.938997 (E_RNA) where: Base-Base interactions energy: -346.448 where: short stacking energy: -150.473 Base-Backbone interact. energy: -0.893 local terms energy: -192.597590 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -442.413929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.413929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.778596 (E_RNA) where: Base-Base interactions energy: -275.094 where: short stacking energy: -121.033 Base-Backbone interact. energy: -1.070 local terms energy: -166.615313 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -434.672258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.672258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.983575 (E_RNA) where: Base-Base interactions energy: -268.080 where: short stacking energy: -115.862 Base-Backbone interact. energy: -1.821 local terms energy: -165.082846 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -14.441 Dist. restrs. and SS energy: 0.311 (S_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: 158 Temperature: 1.300000 Total energy: -413.517630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.517630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.041242 (E_RNA) where: Base-Base interactions energy: -242.298 where: short stacking energy: -117.927 Base-Backbone interact. energy: -0.715 local terms energy: -171.028159 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -405.228329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.228329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.475126 (E_RNA) where: Base-Base interactions energy: -237.822 where: short stacking energy: -97.767 Base-Backbone interact. energy: -0.380 local terms energy: -167.273928 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -811.621078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.621078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.942314 (E_RNA) where: Base-Base interactions energy: -541.675 where: short stacking energy: -237.033 Base-Backbone interact. energy: -1.496 local terms energy: -268.771882 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -68.906 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -769.220927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.220927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.478895 (E_RNA) where: Base-Base interactions energy: -517.666 where: short stacking energy: -231.795 Base-Backbone interact. energy: 0.119 local terms energy: -251.932789 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -59.684 Dist. restrs. and SS energy: 0.258 (S_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: 159 Temperature: 1.000000 Total energy: -731.510959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.510959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.286568 (E_RNA) where: Base-Base interactions energy: -483.149 where: short stacking energy: -202.800 Base-Backbone interact. energy: -1.891 local terms energy: -247.246578 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -63.911 Dist. restrs. and SS energy: 0.776 (S_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: 159 Temperature: 1.050000 Total energy: -684.718525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.718525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.872570 (E_RNA) where: Base-Base interactions energy: -453.186 where: short stacking energy: -206.122 Base-Backbone interact. energy: 0.134 local terms energy: -231.820274 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -60.023 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. 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: -664.710302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.710302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.744962 (E_RNA) where: Base-Base interactions energy: -451.831 where: short stacking energy: -166.175 Base-Backbone interact. energy: 0.474 local terms energy: -215.387789 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -534.371175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.371175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.759970 (E_RNA) where: Base-Base interactions energy: -334.745 where: short stacking energy: -153.924 Base-Backbone interact. energy: 1.186 local terms energy: -201.201598 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -462.738570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.738570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.263287 (E_RNA) where: Base-Base interactions energy: -282.395 where: short stacking energy: -114.359 Base-Backbone interact. energy: 0.458 local terms energy: -181.327149 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -417.900551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.900551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.443123 (E_RNA) where: Base-Base interactions energy: -262.217 where: short stacking energy: -131.225 Base-Backbone interact. energy: -0.823 local terms energy: -155.403740 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.543 (S_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: 159 Temperature: 1.300000 Total energy: -402.524480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.524480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.445813 (E_RNA) where: Base-Base interactions energy: -244.496 where: short stacking energy: -114.745 Base-Backbone interact. energy: -1.847 local terms energy: -157.103302 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -398.602554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.602554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.764460 (E_RNA) where: Base-Base interactions energy: -238.611 where: short stacking energy: -97.172 Base-Backbone interact. energy: -1.344 local terms energy: -160.809604 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -13.462 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. 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: -826.522755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.522755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.664224 (E_RNA) where: Base-Base interactions energy: -569.875 where: short stacking energy: -234.162 Base-Backbone interact. energy: -1.369 local terms energy: -255.420132 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -69.757 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -766.525524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.525524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.694593 (E_RNA) where: Base-Base interactions energy: -517.339 where: short stacking energy: -231.797 Base-Backbone interact. energy: 1.662 local terms energy: -251.017315 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 0.169 (S_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: 160 Temperature: 1.000000 Total energy: -750.969330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.969330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.155454 (E_RNA) where: Base-Base interactions energy: -498.678 where: short stacking energy: -219.090 Base-Backbone interact. energy: 0.189 local terms energy: -252.666815 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -60.698 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -677.764997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.764997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.612023 (E_RNA) where: Base-Base interactions energy: -456.374 where: short stacking energy: -188.409 Base-Backbone interact. energy: -1.525 local terms energy: -220.712467 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. 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: -682.977255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.977255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.899807 (E_RNA) where: Base-Base interactions energy: -463.075 where: short stacking energy: -181.646 Base-Backbone interact. energy: -1.510 local terms energy: -219.314401 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -527.748277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.748277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.212241 (E_RNA) where: Base-Base interactions energy: -331.438 where: short stacking energy: -138.897 Base-Backbone interact. energy: -0.834 local terms energy: -195.940269 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -441.401513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.401513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.698051 (E_RNA) where: Base-Base interactions energy: -254.517 where: short stacking energy: -116.831 Base-Backbone interact. energy: 0.314 local terms energy: -187.494738 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -30.167 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -443.811380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.811380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.081537 (E_RNA) where: Base-Base interactions energy: -281.136 where: short stacking energy: -130.540 Base-Backbone interact. energy: 2.620 local terms energy: -165.566054 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -409.666181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.666181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.463669 (E_RNA) where: Base-Base interactions energy: -246.549 where: short stacking energy: -114.557 Base-Backbone interact. energy: -0.958 local terms energy: -162.956115 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.797 (S_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: 160 Temperature: 1.350000 Total energy: -383.352477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.352477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.041341 (E_RNA) where: Base-Base interactions energy: -218.547 where: short stacking energy: -108.743 Base-Backbone interact. energy: -0.831 local terms energy: -164.662613 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. 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: -808.918909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.918909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.616880 (E_RNA) where: Base-Base interactions energy: -543.499 where: short stacking energy: -235.138 Base-Backbone interact. energy: -0.689 local terms energy: -265.428606 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -58.760 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -63.206 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -750.791871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.791871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.574013 (E_RNA) where: Base-Base interactions energy: -511.615 where: short stacking energy: -223.588 Base-Backbone interact. energy: -0.280 local terms energy: -239.679574 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -61.861 Dist. restrs. and SS energy: 0.782 (S_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: 161 Temperature: 1.000000 Total energy: -730.177494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.177494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.453906 (E_RNA) where: Base-Base interactions energy: -482.564 where: short stacking energy: -224.943 Base-Backbone interact. energy: -1.120 local terms energy: -247.770298 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -61.158 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. 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: -699.602743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.602743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.654720 (E_RNA) where: Base-Base interactions energy: -477.288 where: short stacking energy: -186.541 Base-Backbone interact. energy: -0.713 local terms energy: -223.654514 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -55.035 Dist. restrs. and SS energy: 2.052 (S_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: 161 Temperature: 1.100000 Total energy: -651.789816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.789816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.350657 (E_RNA) where: Base-Base interactions energy: -418.380 where: short stacking energy: -189.251 Base-Backbone interact. energy: 0.038 local terms energy: -234.009267 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -56.663 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -527.533412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.533412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.696857 (E_RNA) where: Base-Base interactions energy: -332.770 where: short stacking energy: -144.271 Base-Backbone interact. energy: 0.941 local terms energy: -195.867445 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -435.618772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.618772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.083188 (E_RNA) where: Base-Base interactions energy: -273.990 where: short stacking energy: -131.523 Base-Backbone interact. energy: 0.399 local terms energy: -162.491873 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -448.805721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.805721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.435941 (E_RNA) where: Base-Base interactions energy: -270.737 where: short stacking energy: -118.521 Base-Backbone interact. energy: 0.141 local terms energy: -178.840089 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -24.454 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -462.141972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.141972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.437008 (E_RNA) where: Base-Base interactions energy: -289.079 where: short stacking energy: -121.387 Base-Backbone interact. energy: -1.396 local terms energy: -171.962040 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.295 (S_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: 161 Temperature: 1.350000 Total energy: -373.160321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.160321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.623575 (E_RNA) where: Base-Base interactions energy: -204.219 where: short stacking energy: -99.843 Base-Backbone interact. energy: 1.280 local terms energy: -170.683835 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -811.243143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.243143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.353664 (E_RNA) where: Base-Base interactions energy: -556.924 where: short stacking energy: -246.168 Base-Backbone interact. energy: -1.233 local terms energy: -253.196512 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -71.097 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -760.664800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.664800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.005296 (E_RNA) where: Base-Base interactions energy: -516.030 where: short stacking energy: -222.197 Base-Backbone interact. energy: 0.106 local terms energy: -245.081338 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -62.033 Dist. restrs. and SS energy: 0.340 (S_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: 162 Temperature: 1.000000 Total energy: -755.337022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.337022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.856697 (E_RNA) where: Base-Base interactions energy: -517.124 where: short stacking energy: -232.164 Base-Backbone interact. energy: -2.138 local terms energy: -236.594366 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -63.061 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. 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: -698.455990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.455990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.758164 (E_RNA) where: Base-Base interactions energy: -466.481 where: short stacking energy: -188.990 Base-Backbone interact. energy: -1.151 local terms energy: -234.125726 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -52.904 Dist. restrs. and SS energy: 3.302 (S_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: 162 Temperature: 1.100000 Total energy: -666.411904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.411904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.457456 (E_RNA) where: Base-Base interactions energy: -453.899 where: short stacking energy: -193.812 Base-Backbone interact. energy: 1.715 local terms energy: -215.273369 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -529.230073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.230073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.232013 (E_RNA) where: Base-Base interactions energy: -349.297 where: short stacking energy: -144.019 Base-Backbone interact. energy: -0.827 local terms energy: -180.107760 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -453.093445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.093445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.487320 (E_RNA) where: Base-Base interactions energy: -264.783 where: short stacking energy: -120.628 Base-Backbone interact. energy: -0.227 local terms energy: -188.477616 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -458.669248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.669248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.328000 (E_RNA) where: Base-Base interactions energy: -288.661 where: short stacking energy: -126.990 Base-Backbone interact. energy: 0.410 local terms energy: -171.076489 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -429.849510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.849510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.179406 (E_RNA) where: Base-Base interactions energy: -264.161 where: short stacking energy: -130.204 Base-Backbone interact. energy: -0.763 local terms energy: -166.255644 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 1.330 (S_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: -356.191760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.191760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.386563 (E_RNA) where: Base-Base interactions energy: -195.785 where: short stacking energy: -97.914 Base-Backbone interact. energy: -0.672 local terms energy: -159.929521 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -816.263563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.263563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.571825 (E_RNA) where: Base-Base interactions energy: -565.501 where: short stacking energy: -253.004 Base-Backbone interact. energy: -1.179 local terms energy: -249.891645 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -69.031 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -763.663416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.663416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.961559 (E_RNA) where: Base-Base interactions energy: -531.168 where: short stacking energy: -225.898 Base-Backbone interact. energy: -0.448 local terms energy: -232.344808 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -58.557 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -766.708011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.708011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.077674 (E_RNA) where: Base-Base interactions energy: -530.139 where: short stacking energy: -228.373 Base-Backbone interact. energy: -1.214 local terms energy: -235.725364 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -59.647 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. 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: -694.504363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.504363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.843363 (E_RNA) where: Base-Base interactions energy: -466.102 where: short stacking energy: -176.110 Base-Backbone interact. energy: -1.704 local terms energy: -229.036707 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 2.339 (S_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: 163 Temperature: 1.100000 Total energy: -645.355307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.355307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.134732 (E_RNA) where: Base-Base interactions energy: -441.765 where: short stacking energy: -173.691 Base-Backbone interact. energy: 1.299 local terms energy: -205.668550 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -494.765145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.765145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.061149 (E_RNA) where: Base-Base interactions energy: -298.445 where: short stacking energy: -155.697 Base-Backbone interact. energy: -1.096 local terms energy: -195.520470 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -528.200287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.200287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.335331 (E_RNA) where: Base-Base interactions energy: -347.123 where: short stacking energy: -133.415 Base-Backbone interact. energy: -0.632 local terms energy: -181.579609 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -448.823242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.823242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.919675 (E_RNA) where: Base-Base interactions energy: -278.115 where: short stacking energy: -132.898 Base-Backbone interact. energy: -1.158 local terms energy: -169.647019 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -429.179330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.179330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.541578 (E_RNA) where: Base-Base interactions energy: -252.616 where: short stacking energy: -104.712 Base-Backbone interact. energy: -0.321 local terms energy: -176.605031 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 0.362 (S_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: -358.951282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.951282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.800924 (E_RNA) where: Base-Base interactions energy: -197.822 where: short stacking energy: -107.920 Base-Backbone interact. energy: -1.300 local terms energy: -161.678517 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. 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: -815.525725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.525725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.694347 (E_RNA) where: Base-Base interactions energy: -552.190 where: short stacking energy: -234.711 Base-Backbone interact. energy: -1.064 local terms energy: -262.439785 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -69.575 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -764.946973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.946973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.044449 (E_RNA) where: Base-Base interactions energy: -518.034 where: short stacking energy: -228.307 Base-Backbone interact. energy: -2.287 local terms energy: -244.723231 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -58.758 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -771.949301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.949301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.302535 (E_RNA) where: Base-Base interactions energy: -530.603 where: short stacking energy: -214.645 Base-Backbone interact. energy: -0.205 local terms energy: -241.494145 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -58.229 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. 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: -682.634812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.634812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.847014 (E_RNA) where: Base-Base interactions energy: -462.716 where: short stacking energy: -171.949 Base-Backbone interact. energy: -1.180 local terms energy: -219.950838 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 1.212 (S_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: 164 Temperature: 1.100000 Total energy: -696.517619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.517619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.840319 (E_RNA) where: Base-Base interactions energy: -476.840 where: short stacking energy: -192.309 Base-Backbone interact. energy: 1.078 local terms energy: -221.078722 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -482.657232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.657232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.247559 (E_RNA) where: Base-Base interactions energy: -299.290 where: short stacking energy: -142.366 Base-Backbone interact. energy: -0.121 local terms energy: -183.836572 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -586.644757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.644757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.078682 (E_RNA) where: Base-Base interactions energy: -384.002 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.584 local terms energy: -202.492661 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -423.126772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.126772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.586821 (E_RNA) where: Base-Base interactions energy: -260.668 where: short stacking energy: -136.403 Base-Backbone interact. energy: -0.887 local terms energy: -162.031259 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.460 (S_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: 164 Temperature: 1.300000 Total energy: -371.195975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.195975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.552905 (E_RNA) where: Base-Base interactions energy: -209.656 where: short stacking energy: -93.838 Base-Backbone interact. energy: -1.132 local terms energy: -160.764450 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -9.501 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -395.047822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.047822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.529979 (E_RNA) where: Base-Base interactions energy: -227.299 where: short stacking energy: -85.976 Base-Backbone interact. energy: 1.694 local terms energy: -169.924750 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. 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: -821.443997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.443997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.516993 (E_RNA) where: Base-Base interactions energy: -572.404 where: short stacking energy: -236.710 Base-Backbone interact. energy: -0.964 local terms energy: -248.148800 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -68.872 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -768.690913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.690913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.179707 (E_RNA) where: Base-Base interactions energy: -523.277 where: short stacking energy: -211.374 Base-Backbone interact. energy: 0.724 local terms energy: -246.626633 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -57.621 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. 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: -735.225351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.225351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.410479 (E_RNA) where: Base-Base interactions energy: -494.534 where: short stacking energy: -202.447 Base-Backbone interact. energy: -2.771 local terms energy: -238.105965 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. 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: -686.670988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.670988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.648669 (E_RNA) where: Base-Base interactions energy: -464.061 where: short stacking energy: -187.580 Base-Backbone interact. energy: -2.612 local terms energy: -220.976214 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.978 (S_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: 165 Temperature: 1.100000 Total energy: -654.351847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.351847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.804610 (E_RNA) where: Base-Base interactions energy: -444.260 where: short stacking energy: -179.211 Base-Backbone interact. energy: -0.204 local terms energy: -210.341493 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. 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: -612.060134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.060134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.494241 (E_RNA) where: Base-Base interactions energy: -418.097 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.704 local terms energy: -194.693319 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -456.964096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.964096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.509764 (E_RNA) where: Base-Base interactions energy: -281.736 where: short stacking energy: -133.821 Base-Backbone interact. energy: -0.483 local terms energy: -175.290700 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -406.378635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.378635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.733798 (E_RNA) where: Base-Base interactions energy: -239.326 where: short stacking energy: -111.974 Base-Backbone interact. energy: -1.303 local terms energy: -167.105055 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 1.355 (S_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: 165 Temperature: 1.300000 Total energy: -372.309038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.309038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.728131 (E_RNA) where: Base-Base interactions energy: -222.107 where: short stacking energy: -100.475 Base-Backbone interact. energy: -0.882 local terms energy: -149.739442 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -386.043769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.043769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.347737 (E_RNA) where: Base-Base interactions energy: -223.907 where: short stacking energy: -107.464 Base-Backbone interact. energy: -2.088 local terms energy: -160.352651 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -821.307638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.307638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.392082 (E_RNA) where: Base-Base interactions energy: -562.371 where: short stacking energy: -235.589 Base-Backbone interact. energy: -0.415 local terms energy: -258.605679 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -68.771 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -775.066914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.066914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.197206 (E_RNA) where: Base-Base interactions energy: -533.316 where: short stacking energy: -204.217 Base-Backbone interact. energy: -1.820 local terms energy: -240.061477 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -58.728 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -698.234242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.234242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.501573 (E_RNA) where: Base-Base interactions energy: -477.601 where: short stacking energy: -183.929 Base-Backbone interact. energy: -2.346 local terms energy: -219.555512 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 1.267 (S_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: 166 Temperature: 1.050000 Total energy: -736.659556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.659556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.813711 (E_RNA) where: Base-Base interactions energy: -506.159 where: short stacking energy: -205.958 Base-Backbone interact. energy: 0.085 local terms energy: -230.739857 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -60.961 Dist. restrs. and SS energy: 0.154 (S_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: 166 Temperature: 1.100000 Total energy: -696.407884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.407884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.958781 (E_RNA) where: Base-Base interactions energy: -477.612 where: short stacking energy: -189.568 Base-Backbone interact. energy: -1.014 local terms energy: -218.332309 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. 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: -572.955094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.955094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.976855 (E_RNA) where: Base-Base interactions energy: -382.517 where: short stacking energy: -155.965 Base-Backbone interact. energy: -1.023 local terms energy: -191.436434 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. 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: -480.140760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.140760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.069576 (E_RNA) where: Base-Base interactions energy: -275.020 where: short stacking energy: -142.085 Base-Backbone interact. energy: -0.197 local terms energy: -205.852935 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -384.600045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.600045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.993979 (E_RNA) where: Base-Base interactions energy: -233.623 where: short stacking energy: -100.920 Base-Backbone interact. energy: -0.864 local terms energy: -150.506592 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 0.394 (S_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: -382.395531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.395531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.695119 (E_RNA) where: Base-Base interactions energy: -228.009 where: short stacking energy: -119.358 Base-Backbone interact. energy: 1.820 local terms energy: -156.505508 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -25.849 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -376.517330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.517330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.968271 (E_RNA) where: Base-Base interactions energy: -226.523 where: short stacking energy: -105.946 Base-Backbone interact. energy: 0.460 local terms energy: -150.904618 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -822.567168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.567168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.705157 (E_RNA) where: Base-Base interactions energy: -563.204 where: short stacking energy: -249.588 Base-Backbone interact. energy: -2.306 local terms energy: -257.195766 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -69.328 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -773.334597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.334597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.107933 (E_RNA) where: Base-Base interactions energy: -537.516 where: short stacking energy: -219.725 Base-Backbone interact. energy: -0.867 local terms energy: -235.724942 where: bonds (distance) C4'-P energy: -54.552 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -60.616 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -709.082630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.082630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.198144 (E_RNA) where: Base-Base interactions energy: -480.066 where: short stacking energy: -184.411 Base-Backbone interact. energy: 5.092 local terms energy: -234.224519 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.116 (S_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: 167 Temperature: 1.050000 Total energy: -722.422243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.422243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.936612 (E_RNA) where: Base-Base interactions energy: -489.089 where: short stacking energy: -212.995 Base-Backbone interact. energy: 0.673 local terms energy: -234.520193 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -60.562 Dist. restrs. and SS energy: 0.514 (S_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: 167 Temperature: 1.100000 Total energy: -683.907538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.907538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.239876 (E_RNA) where: Base-Base interactions energy: -473.822 where: short stacking energy: -189.090 Base-Backbone interact. energy: -0.214 local terms energy: -210.204235 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. 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: -562.949881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.949881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.830421 (E_RNA) where: Base-Base interactions energy: -361.624 where: short stacking energy: -153.688 Base-Backbone interact. energy: -0.481 local terms energy: -201.724951 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. 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: -444.595017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.595017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.773505 (E_RNA) where: Base-Base interactions energy: -267.490 where: short stacking energy: -122.223 Base-Backbone interact. energy: 1.593 local terms energy: -178.876713 where: bonds (distance) C4'-P energy: -54.651 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -388.025855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.025855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.287456 (E_RNA) where: Base-Base interactions energy: -215.721 where: short stacking energy: -97.828 Base-Backbone interact. energy: -1.108 local terms energy: -171.458223 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -10.904 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -365.288040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.288040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.059583 (E_RNA) where: Base-Base interactions energy: -200.468 where: short stacking energy: -87.576 Base-Backbone interact. energy: 0.815 local terms energy: -166.406875 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -351.943142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.943142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.014748 (E_RNA) where: Base-Base interactions energy: -207.801 where: short stacking energy: -83.324 Base-Backbone interact. energy: -1.800 local terms energy: -142.413486 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -1.058 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. 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: -816.175363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.175363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.333029 (E_RNA) where: Base-Base interactions energy: -560.826 where: short stacking energy: -243.721 Base-Backbone interact. energy: -1.595 local terms energy: -253.911415 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -67.276 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -770.712837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.712837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.304682 (E_RNA) where: Base-Base interactions energy: -526.189 where: short stacking energy: -215.218 Base-Backbone interact. energy: -2.102 local terms energy: -243.013106 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -58.627 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. 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: -733.420687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.420687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.300081 (E_RNA) where: Base-Base interactions energy: -495.255 where: short stacking energy: -206.294 Base-Backbone interact. energy: 1.237 local terms energy: -240.282122 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -61.420 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. 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: -698.222604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.222604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.646623 (E_RNA) where: Base-Base interactions energy: -474.318 where: short stacking energy: -186.813 Base-Backbone interact. energy: 1.083 local terms energy: -225.411017 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -54.048 Dist. restrs. and SS energy: 0.424 (S_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: 168 Temperature: 1.100000 Total energy: -677.068968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.068968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.003260 (E_RNA) where: Base-Base interactions energy: -443.512 where: short stacking energy: -205.213 Base-Backbone interact. energy: -1.650 local terms energy: -232.841112 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -59.260 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. 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: -587.031537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.031537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.041335 (E_RNA) where: Base-Base interactions energy: -388.726 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.131 local terms energy: -198.184697 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. 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: -456.899773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.899773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.576316 (E_RNA) where: Base-Base interactions energy: -273.579 where: short stacking energy: -130.508 Base-Backbone interact. energy: -0.956 local terms energy: -183.041873 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -418.859944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.859944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.997437 (E_RNA) where: Base-Base interactions energy: -256.213 where: short stacking energy: -131.266 Base-Backbone interact. energy: 1.808 local terms energy: -164.593035 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -360.034899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.034899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.692637 (E_RNA) where: Base-Base interactions energy: -212.553 where: short stacking energy: -104.703 Base-Backbone interact. energy: -0.456 local terms energy: -148.682794 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -14.335 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -334.946000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.946000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.326614 (E_RNA) where: Base-Base interactions energy: -187.865 where: short stacking energy: -71.694 Base-Backbone interact. energy: 0.786 local terms energy: -148.247888 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -13.743 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. 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: -814.720482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.720482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.221036 (E_RNA) where: Base-Base interactions energy: -547.742 where: short stacking energy: -235.850 Base-Backbone interact. energy: -0.741 local terms energy: -266.737520 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -58.789 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -67.905 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -783.229790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.229790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.232857 (E_RNA) where: Base-Base interactions energy: -539.526 where: short stacking energy: -226.521 Base-Backbone interact. energy: -2.534 local terms energy: -241.172936 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -62.747 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. 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: -742.927878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.927878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.115025 (E_RNA) where: Base-Base interactions energy: -510.597 where: short stacking energy: -205.724 Base-Backbone interact. energy: -0.859 local terms energy: -231.659466 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -62.332 Dist. restrs. and SS energy: 0.187 (S_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: 169 Temperature: 1.050000 Total energy: -708.622407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.622407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.225560 (E_RNA) where: Base-Base interactions energy: -482.349 where: short stacking energy: -203.860 Base-Backbone interact. energy: -0.096 local terms energy: -226.780590 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -672.035666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.035666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.398554 (E_RNA) where: Base-Base interactions energy: -462.328 where: short stacking energy: -173.457 Base-Backbone interact. energy: -2.821 local terms energy: -207.249542 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. 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: -594.477154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.477154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.034152 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.520 local terms energy: -191.042700 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. 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: -483.203302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.203302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.196439 (E_RNA) where: Base-Base interactions energy: -289.040 where: short stacking energy: -131.758 Base-Backbone interact. energy: 1.133 local terms energy: -196.289372 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -396.188340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.188340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.546758 (E_RNA) where: Base-Base interactions energy: -226.870 where: short stacking energy: -112.710 Base-Backbone interact. energy: 1.292 local terms energy: -170.969264 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 0.358 (S_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: 169 Temperature: 1.300000 Total energy: -374.491249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.491249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.495771 (E_RNA) where: Base-Base interactions energy: -217.834 where: short stacking energy: -109.155 Base-Backbone interact. energy: -0.445 local terms energy: -159.217324 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -309.761215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.761215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.342854 (E_RNA) where: Base-Base interactions energy: -170.125 where: short stacking energy: -95.973 Base-Backbone interact. energy: 2.728 local terms energy: -146.946000 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -2.047 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -813.558116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.558116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.938300 (E_RNA) where: Base-Base interactions energy: -548.551 where: short stacking energy: -242.290 Base-Backbone interact. energy: -2.250 local terms energy: -263.137076 where: bonds (distance) C4'-P energy: -50.402 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -67.293 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -766.575040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.575040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.190358 (E_RNA) where: Base-Base interactions energy: -522.057 where: short stacking energy: -220.255 Base-Backbone interact. energy: 0.875 local terms energy: -246.008218 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -58.775 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. 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: -727.987856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.987856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.425634 (E_RNA) where: Base-Base interactions energy: -499.633 where: short stacking energy: -200.347 Base-Backbone interact. energy: -1.331 local terms energy: -227.461883 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -53.967 Dist. restrs. and SS energy: 0.438 (S_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: 170 Temperature: 1.050000 Total energy: -669.804053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.804053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.074858 (E_RNA) where: Base-Base interactions energy: -454.232 where: short stacking energy: -186.274 Base-Backbone interact. energy: -0.470 local terms energy: -215.372782 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -685.872167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.872167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.876054 (E_RNA) where: Base-Base interactions energy: -470.177 where: short stacking energy: -183.408 Base-Backbone interact. energy: -0.222 local terms energy: -216.477227 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. 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: -595.336621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.336621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.728832 (E_RNA) where: Base-Base interactions energy: -395.714 where: short stacking energy: -158.074 Base-Backbone interact. energy: 1.351 local terms energy: -201.366001 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -458.165552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.165552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.251391 (E_RNA) where: Base-Base interactions energy: -285.260 where: short stacking energy: -129.184 Base-Backbone interact. energy: -1.327 local terms energy: -171.664061 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -438.957620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.957620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.132967 (E_RNA) where: Base-Base interactions energy: -265.126 where: short stacking energy: -114.613 Base-Backbone interact. energy: -1.604 local terms energy: -172.402624 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.175 (S_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: 170 Temperature: 1.300000 Total energy: -380.126466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.126466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.699232 (E_RNA) where: Base-Base interactions energy: -220.240 where: short stacking energy: -110.089 Base-Backbone interact. energy: -1.170 local terms energy: -161.290030 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -412.319816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.319816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.727503 (E_RNA) where: Base-Base interactions energy: -264.087 where: short stacking energy: -120.949 Base-Backbone interact. energy: -0.786 local terms energy: -147.854659 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -815.018549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.018549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.199586 (E_RNA) where: Base-Base interactions energy: -564.345 where: short stacking energy: -224.904 Base-Backbone interact. energy: 2.796 local terms energy: -253.650469 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -70.236 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -766.297729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.297729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.525729 (E_RNA) where: Base-Base interactions energy: -535.887 where: short stacking energy: -213.770 Base-Backbone interact. energy: 1.360 local terms energy: -231.998563 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -57.864 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. 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: -706.435267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.435267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.688826 (E_RNA) where: Base-Base interactions energy: -484.107 where: short stacking energy: -201.468 Base-Backbone interact. energy: -1.244 local terms energy: -221.337883 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -56.262 Dist. restrs. and SS energy: 0.254 (S_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: 171 Temperature: 1.050000 Total energy: -691.241385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.241385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.541458 (E_RNA) where: Base-Base interactions energy: -466.820 where: short stacking energy: -188.775 Base-Backbone interact. energy: 0.212 local terms energy: -224.933748 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -56.796 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -679.739601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.739601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.992246 (E_RNA) where: Base-Base interactions energy: -467.700 where: short stacking energy: -193.529 Base-Backbone interact. energy: -0.537 local terms energy: -212.755566 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. 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: -621.111471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.111471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.931072 (E_RNA) where: Base-Base interactions energy: -419.988 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.524 local terms energy: -201.419658 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -448.922306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.922306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.964299 (E_RNA) where: Base-Base interactions energy: -270.656 where: short stacking energy: -126.360 Base-Backbone interact. energy: -1.150 local terms energy: -177.157986 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -391.873626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.873626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.623063 (E_RNA) where: Base-Base interactions energy: -215.381 where: short stacking energy: -108.250 Base-Backbone interact. energy: 0.729 local terms energy: -177.971156 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -455.511500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.511500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.591352 (E_RNA) where: Base-Base interactions energy: -274.157 where: short stacking energy: -118.502 Base-Backbone interact. energy: -1.035 local terms energy: -180.398885 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -429.142398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.142398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.361691 (E_RNA) where: Base-Base interactions energy: -247.795 where: short stacking energy: -99.947 Base-Backbone interact. energy: -0.377 local terms energy: -181.189601 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -825.317739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.317739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.317739 (E_RNA) where: Base-Base interactions energy: -566.869 where: short stacking energy: -228.918 Base-Backbone interact. energy: 0.952 local terms energy: -259.401145 where: bonds (distance) C4'-P energy: -52.569 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -66.456 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -747.151015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.151015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.340469 (E_RNA) where: Base-Base interactions energy: -507.221 where: short stacking energy: -217.403 Base-Backbone interact. energy: -1.717 local terms energy: -239.402210 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -54.128 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -720.099207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.099207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.787172 (E_RNA) where: Base-Base interactions energy: -486.126 where: short stacking energy: -206.451 Base-Backbone interact. energy: 0.330 local terms energy: -234.992057 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -53.683 Dist. restrs. and SS energy: 0.688 (S_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: 172 Temperature: 1.050000 Total energy: -652.077462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.077462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.084999 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -169.151 Base-Backbone interact. energy: 1.097 local terms energy: -212.769806 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.008 (S_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: 172 Temperature: 1.100000 Total energy: -621.830100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.830100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.210742 (E_RNA) where: Base-Base interactions energy: -415.132 where: short stacking energy: -169.446 Base-Backbone interact. energy: 4.842 local terms energy: -211.920352 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -652.100903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.100903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.103606 (E_RNA) where: Base-Base interactions energy: -456.503 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.669 local terms energy: -194.931706 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. 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: -473.519592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.519592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.733394 (E_RNA) where: Base-Base interactions energy: -282.498 where: short stacking energy: -150.416 Base-Backbone interact. energy: 0.747 local terms energy: -192.982646 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -419.082004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.082004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.569060 (E_RNA) where: Base-Base interactions energy: -233.571 where: short stacking energy: -116.444 Base-Backbone interact. energy: -1.951 local terms energy: -184.047977 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -410.917475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.917475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.360602 (E_RNA) where: Base-Base interactions energy: -227.339 where: short stacking energy: -93.577 Base-Backbone interact. energy: -0.582 local terms energy: -183.439256 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -412.979978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.979978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.074366 (E_RNA) where: Base-Base interactions energy: -226.390 where: short stacking energy: -101.724 Base-Backbone interact. energy: -0.561 local terms energy: -187.123246 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -816.199549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.199549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.240775 (E_RNA) where: Base-Base interactions energy: -577.974 where: short stacking energy: -249.578 Base-Backbone interact. energy: 1.334 local terms energy: -239.600900 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -67.982 Dist. restrs. and SS energy: 0.041 (S_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: 173 Temperature: 0.950000 Total energy: -753.242867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.242867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.358244 (E_RNA) where: Base-Base interactions energy: -501.812 where: short stacking energy: -222.258 Base-Backbone interact. energy: 0.356 local terms energy: -251.901833 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -62.981 Dist. restrs. and SS energy: 0.115 (S_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: 173 Temperature: 1.000000 Total energy: -738.586265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.586265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.800686 (E_RNA) where: Base-Base interactions energy: -516.644 where: short stacking energy: -213.239 Base-Backbone interact. energy: -0.413 local terms energy: -221.743146 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -61.963 Dist. restrs. and SS energy: 0.214 (S_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: 173 Temperature: 1.050000 Total energy: -693.078304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.078304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.721240 (E_RNA) where: Base-Base interactions energy: -455.781 where: short stacking energy: -199.564 Base-Backbone interact. energy: -0.195 local terms energy: -237.745489 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -53.766 Dist. restrs. and SS energy: 0.643 (S_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: 173 Temperature: 1.100000 Total energy: -646.656114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.656114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.282351 (E_RNA) where: Base-Base interactions energy: -439.829 where: short stacking energy: -178.836 Base-Backbone interact. energy: 0.139 local terms energy: -207.592403 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -657.418294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.418294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.619396 (E_RNA) where: Base-Base interactions energy: -444.064 where: short stacking energy: -195.751 Base-Backbone interact. energy: 1.616 local terms energy: -215.171992 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. 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: -472.462547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.462547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.331406 (E_RNA) where: Base-Base interactions energy: -285.559 where: short stacking energy: -134.362 Base-Backbone interact. energy: -1.370 local terms energy: -186.401997 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -375.745779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.745779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.803419 (E_RNA) where: Base-Base interactions energy: -213.780 where: short stacking energy: -97.663 Base-Backbone interact. energy: -1.340 local terms energy: -160.683070 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: 0.058 (S_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: 173 Temperature: 1.300000 Total energy: -398.679789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.679789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.737451 (E_RNA) where: Base-Base interactions energy: -250.676 where: short stacking energy: -120.112 Base-Backbone interact. energy: 2.223 local terms energy: -150.284686 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -369.905756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.905756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.056370 (E_RNA) where: Base-Base interactions energy: -211.903 where: short stacking energy: -93.038 Base-Backbone interact. energy: -0.983 local terms energy: -157.170517 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. 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: -817.858677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.858677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.561793 (E_RNA) where: Base-Base interactions energy: -563.766 where: short stacking energy: -244.132 Base-Backbone interact. energy: -1.016 local terms energy: -253.780482 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -59.995 Dist. restrs. and SS energy: 0.703 (S_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: -716.128201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.128201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.367894 (E_RNA) where: Base-Base interactions energy: -484.243 where: short stacking energy: -204.645 Base-Backbone interact. energy: 2.328 local terms energy: -234.453214 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -56.909 Dist. restrs. and SS energy: 0.240 (S_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: 174 Temperature: 1.000000 Total energy: -748.283773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.283773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.893535 (E_RNA) where: Base-Base interactions energy: -501.206 where: short stacking energy: -205.409 Base-Backbone interact. energy: -1.695 local terms energy: -245.992848 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -59.305 Dist. restrs. and SS energy: 0.610 (S_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: 174 Temperature: 1.050000 Total energy: -662.870904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.870904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.976106 (E_RNA) where: Base-Base interactions energy: -446.669 where: short stacking energy: -188.425 Base-Backbone interact. energy: -0.538 local terms energy: -215.769424 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -52.840 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -657.874059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.874059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.053186 (E_RNA) where: Base-Base interactions energy: -458.229 where: short stacking energy: -186.403 Base-Backbone interact. energy: 0.388 local terms energy: -200.211651 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -53.779 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.179 (S_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: 174 Temperature: 1.150000 Total energy: -636.437803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.437803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.992121 (E_RNA) where: Base-Base interactions energy: -426.324 where: short stacking energy: -162.042 Base-Backbone interact. energy: -1.223 local terms energy: -209.445852 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -55.905 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -496.898414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.898414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.168998 (E_RNA) where: Base-Base interactions energy: -300.687 where: short stacking energy: -139.482 Base-Backbone interact. energy: 1.623 local terms energy: -198.104498 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -416.790458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.790458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.528712 (E_RNA) where: Base-Base interactions energy: -235.970 where: short stacking energy: -118.590 Base-Backbone interact. energy: 6.081 local terms energy: -187.639721 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 0.738 (S_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: 174 Temperature: 1.300000 Total energy: -397.404125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.404125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.818259 (E_RNA) where: Base-Base interactions energy: -229.097 where: short stacking energy: -97.748 Base-Backbone interact. energy: 1.854 local terms energy: -171.574623 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -354.136868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.136868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.162166 (E_RNA) where: Base-Base interactions energy: -192.731 where: short stacking energy: -95.157 Base-Backbone interact. energy: 1.510 local terms energy: -163.940295 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. 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: -827.139625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.139625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.272240 (E_RNA) where: Base-Base interactions energy: -575.566 where: short stacking energy: -244.117 Base-Backbone interact. energy: -0.758 local terms energy: -250.948530 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -65.427 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -769.420876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.420876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.510316 (E_RNA) where: Base-Base interactions energy: -538.722 where: short stacking energy: -205.437 Base-Backbone interact. energy: -0.072 local terms energy: -230.716304 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -713.080606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.080606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.719237 (E_RNA) where: Base-Base interactions energy: -478.436 where: short stacking energy: -213.241 Base-Backbone interact. energy: 0.242 local terms energy: -235.525336 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.639 (S_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: 175 Temperature: 1.050000 Total energy: -664.834396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.834396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.962355 (E_RNA) where: Base-Base interactions energy: -449.190 where: short stacking energy: -188.511 Base-Backbone interact. energy: 0.223 local terms energy: -216.995501 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -702.108521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.108521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.394304 (E_RNA) where: Base-Base interactions energy: -486.653 where: short stacking energy: -192.103 Base-Backbone interact. energy: -1.437 local terms energy: -214.304255 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.286 (S_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: 175 Temperature: 1.150000 Total energy: -648.265287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.265287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.926502 (E_RNA) where: Base-Base interactions energy: -447.223 where: short stacking energy: -200.720 Base-Backbone interact. energy: -0.307 local terms energy: -201.396136 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -489.412714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.412714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.537525 (E_RNA) where: Base-Base interactions energy: -298.456 where: short stacking energy: -140.580 Base-Backbone interact. energy: -0.958 local terms energy: -190.123507 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -419.634746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.634746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.063229 (E_RNA) where: Base-Base interactions energy: -248.249 where: short stacking energy: -102.646 Base-Backbone interact. energy: -0.705 local terms energy: -171.109978 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -360.412232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.412232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.160075 (E_RNA) where: Base-Base interactions energy: -188.644 where: short stacking energy: -91.281 Base-Backbone interact. energy: 3.853 local terms energy: -176.369431 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -347.317173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.317173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.042464 (E_RNA) where: Base-Base interactions energy: -187.632 where: short stacking energy: -98.508 Base-Backbone interact. energy: -0.941 local terms energy: -159.469463 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -819.045018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.045018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.521810 (E_RNA) where: Base-Base interactions energy: -565.872 where: short stacking energy: -237.706 Base-Backbone interact. energy: -2.446 local terms energy: -251.204176 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -73.288 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -770.520501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.520501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.764671 (E_RNA) where: Base-Base interactions energy: -533.073 where: short stacking energy: -212.206 Base-Backbone interact. energy: -1.515 local terms energy: -236.176454 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -56.327 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -703.063110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.063110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.776612 (E_RNA) where: Base-Base interactions energy: -483.949 where: short stacking energy: -206.988 Base-Backbone interact. energy: 0.719 local terms energy: -220.547139 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.714 (S_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: 176 Temperature: 1.050000 Total energy: -687.765270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.765270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.621630 (E_RNA) where: Base-Base interactions energy: -461.561 where: short stacking energy: -194.405 Base-Backbone interact. energy: -0.672 local terms energy: -226.388556 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -692.851283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.851283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.198971 (E_RNA) where: Base-Base interactions energy: -460.830 where: short stacking energy: -175.084 Base-Backbone interact. energy: -1.545 local terms energy: -230.823973 where: bonds (distance) C4'-P energy: -53.782 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.348 (S_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: 176 Temperature: 1.150000 Total energy: -642.222425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.222425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.941335 (E_RNA) where: Base-Base interactions energy: -424.140 where: short stacking energy: -187.002 Base-Backbone interact. energy: 4.097 local terms energy: -222.898042 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -440.829755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.829755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.011589 (E_RNA) where: Base-Base interactions energy: -263.510 where: short stacking energy: -112.809 Base-Backbone interact. energy: -0.925 local terms energy: -176.576715 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. 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: -463.521678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.521678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.997427 (E_RNA) where: Base-Base interactions energy: -276.424 where: short stacking energy: -125.814 Base-Backbone interact. energy: -2.240 local terms energy: -185.333216 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -353.188268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.188268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.567563 (E_RNA) where: Base-Base interactions energy: -194.863 where: short stacking energy: -95.130 Base-Backbone interact. energy: -0.706 local terms energy: -157.998643 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -9.227 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -315.478555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.478555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.573435 (E_RNA) where: Base-Base interactions energy: -163.937 where: short stacking energy: -84.197 Base-Backbone interact. energy: -0.879 local terms energy: -154.757599 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -823.839394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.839394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.270156 (E_RNA) where: Base-Base interactions energy: -565.602 where: short stacking energy: -233.352 Base-Backbone interact. energy: 0.089 local terms energy: -258.756564 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -44.797 tors. eta vs tors. theta energy: -65.420 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -770.250396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.250396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.863707 (E_RNA) where: Base-Base interactions energy: -524.865 where: short stacking energy: -206.288 Base-Backbone interact. energy: -0.045 local terms energy: -245.954596 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -59.793 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -707.576647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.576647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.334257 (E_RNA) where: Base-Base interactions energy: -476.672 where: short stacking energy: -195.137 Base-Backbone interact. energy: 1.295 local terms energy: -232.957258 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -698.602257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.602257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.144882 (E_RNA) where: Base-Base interactions energy: -472.296 where: short stacking energy: -176.774 Base-Backbone interact. energy: -1.431 local terms energy: -225.418167 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -54.584 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -659.667630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.667630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.422610 (E_RNA) where: Base-Base interactions energy: -440.543 where: short stacking energy: -201.767 Base-Backbone interact. energy: 1.734 local terms energy: -221.613697 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.755 (S_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: 177 Temperature: 1.150000 Total energy: -620.560745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.560745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.240141 (E_RNA) where: Base-Base interactions energy: -419.459 where: short stacking energy: -181.133 Base-Backbone interact. energy: -1.754 local terms energy: -200.026728 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -464.071964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.071964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.189533 (E_RNA) where: Base-Base interactions energy: -278.162 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.357 local terms energy: -186.670162 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. 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: -435.157658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.157658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.295450 (E_RNA) where: Base-Base interactions energy: -250.003 where: short stacking energy: -125.315 Base-Backbone interact. energy: -0.650 local terms energy: -186.642564 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -367.561364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.561364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.077555 (E_RNA) where: Base-Base interactions energy: -225.124 where: short stacking energy: -83.970 Base-Backbone interact. energy: 0.571 local terms energy: -143.524931 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -312.957709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.957709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.102502 (E_RNA) where: Base-Base interactions energy: -168.171 where: short stacking energy: -80.925 Base-Backbone interact. energy: 0.197 local terms energy: -149.128715 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -9.942 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. 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: -821.004772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.004772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.078849 (E_RNA) where: Base-Base interactions energy: -572.243 where: short stacking energy: -234.580 Base-Backbone interact. energy: -0.607 local terms energy: -248.229412 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -58.150 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -64.191 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -779.389117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.389117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.906762 (E_RNA) where: Base-Base interactions energy: -539.791 where: short stacking energy: -228.763 Base-Backbone interact. energy: -1.790 local terms energy: -238.325969 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -704.342244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.342244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.052924 (E_RNA) where: Base-Base interactions energy: -500.126 where: short stacking energy: -198.643 Base-Backbone interact. energy: 0.488 local terms energy: -205.414351 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -695.229043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.229043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.387966 (E_RNA) where: Base-Base interactions energy: -476.113 where: short stacking energy: -190.275 Base-Backbone interact. energy: 0.732 local terms energy: -220.006710 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.159 (S_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: 178 Temperature: 1.100000 Total energy: -624.031003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.031003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.331483 (E_RNA) where: Base-Base interactions energy: -408.756 where: short stacking energy: -155.547 Base-Backbone interact. energy: -2.110 local terms energy: -213.465342 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -631.015220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.015220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.925828 (E_RNA) where: Base-Base interactions energy: -398.491 where: short stacking energy: -166.545 Base-Backbone interact. energy: -1.108 local terms energy: -232.327465 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -475.423666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.423666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.590236 (E_RNA) where: Base-Base interactions energy: -282.681 where: short stacking energy: -129.390 Base-Backbone interact. energy: -0.002 local terms energy: -192.907431 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -413.495836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.495836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.677156 (E_RNA) where: Base-Base interactions energy: -243.856 where: short stacking energy: -129.346 Base-Backbone interact. energy: 4.691 local terms energy: -174.512160 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -420.908334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.908334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.294278 (E_RNA) where: Base-Base interactions energy: -249.500 where: short stacking energy: -101.953 Base-Backbone interact. energy: 0.719 local terms energy: -172.513362 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -319.800260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.800260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.617437 (E_RNA) where: Base-Base interactions energy: -180.852 where: short stacking energy: -77.796 Base-Backbone interact. energy: 2.013 local terms energy: -141.778017 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. 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: -820.151391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.151391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.201645 (E_RNA) where: Base-Base interactions energy: -571.615 where: short stacking energy: -251.532 Base-Backbone interact. energy: -1.681 local terms energy: -246.905764 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -69.533 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -788.524193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.524193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.912177 (E_RNA) where: Base-Base interactions energy: -545.372 where: short stacking energy: -227.619 Base-Backbone interact. energy: -0.856 local terms energy: -242.684178 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -61.216 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -727.912729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.912729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.112083 (E_RNA) where: Base-Base interactions energy: -492.849 where: short stacking energy: -200.495 Base-Backbone interact. energy: 0.057 local terms energy: -235.319813 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -60.232 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -697.275677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.275677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.530466 (E_RNA) where: Base-Base interactions energy: -473.051 where: short stacking energy: -194.947 Base-Backbone interact. energy: -0.683 local terms energy: -224.796672 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 1.255 (S_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: 179 Temperature: 1.100000 Total energy: -629.406537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.406537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.438815 (E_RNA) where: Base-Base interactions energy: -417.826 where: short stacking energy: -173.159 Base-Backbone interact. energy: -1.252 local terms energy: -210.360321 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. 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: -632.910406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.910406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.334794 (E_RNA) where: Base-Base interactions energy: -428.403 where: short stacking energy: -181.810 Base-Backbone interact. energy: 0.041 local terms energy: -204.972541 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -478.090731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.090731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.864862 (E_RNA) where: Base-Base interactions energy: -299.334 where: short stacking energy: -141.859 Base-Backbone interact. energy: -1.492 local terms energy: -178.038328 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -401.371852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.371852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.970968 (E_RNA) where: Base-Base interactions energy: -242.946 where: short stacking energy: -120.909 Base-Backbone interact. energy: 2.423 local terms energy: -161.448433 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -366.899576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.899576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.246722 (E_RNA) where: Base-Base interactions energy: -207.669 where: short stacking energy: -102.031 Base-Backbone interact. energy: 0.096 local terms energy: -159.674554 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -333.116066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.116066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.938759 (E_RNA) where: Base-Base interactions energy: -189.852 where: short stacking energy: -101.690 Base-Backbone interact. energy: -0.236 local terms energy: -143.850496 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: 0.017 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -830.504233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.504233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.561520 (E_RNA) where: Base-Base interactions energy: -572.467 where: short stacking energy: -249.671 Base-Backbone interact. energy: -1.711 local terms energy: -256.383459 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -71.274 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -795.211285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.211285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.764474 (E_RNA) where: Base-Base interactions energy: -541.688 where: short stacking energy: -232.012 Base-Backbone interact. energy: -1.513 local terms energy: -252.562950 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -67.917 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -719.136812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.136812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.634612 (E_RNA) where: Base-Base interactions energy: -493.707 where: short stacking energy: -209.255 Base-Backbone interact. energy: -0.815 local terms energy: -225.112636 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -57.575 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -678.273673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.273673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.610833 (E_RNA) where: Base-Base interactions energy: -445.569 where: short stacking energy: -188.024 Base-Backbone interact. energy: -1.205 local terms energy: -231.837133 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.337 (S_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: 180 Temperature: 1.100000 Total energy: -635.446556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.446556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.457435 (E_RNA) where: Base-Base interactions energy: -415.370 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.717 local terms energy: -219.370122 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. 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: -616.914542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.914542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.064489 (E_RNA) where: Base-Base interactions energy: -425.064 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.042 local terms energy: -191.958739 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -494.902918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.902918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.234082 (E_RNA) where: Base-Base interactions energy: -313.369 where: short stacking energy: -137.967 Base-Backbone interact. energy: 0.938 local terms energy: -182.803153 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -349.383527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.383527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.647329 (E_RNA) where: Base-Base interactions energy: -183.780 where: short stacking energy: -92.746 Base-Backbone interact. energy: 0.025 local terms energy: -166.892620 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -382.665890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.665890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.769556 (E_RNA) where: Base-Base interactions energy: -226.838 where: short stacking energy: -97.611 Base-Backbone interact. energy: 2.072 local terms energy: -158.003901 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -328.252664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.252664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.913803 (E_RNA) where: Base-Base interactions energy: -189.290 where: short stacking energy: -97.434 Base-Backbone interact. energy: -1.246 local terms energy: -139.378450 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -7.618 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -826.840865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.840865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.994391 (E_RNA) where: Base-Base interactions energy: -549.253 where: short stacking energy: -251.975 Base-Backbone interact. energy: -2.338 local terms energy: -275.403554 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -56.764 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -73.033 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -791.093207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.093207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.146677 (E_RNA) where: Base-Base interactions energy: -546.744 where: short stacking energy: -240.117 Base-Backbone interact. energy: -2.506 local terms energy: -241.896717 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -67.354 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -725.172233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.172233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.913880 (E_RNA) where: Base-Base interactions energy: -481.825 where: short stacking energy: -196.487 Base-Backbone interact. energy: 4.139 local terms energy: -248.228097 where: bonds (distance) C4'-P energy: -54.496 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -707.808162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.808162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.727412 (E_RNA) where: Base-Base interactions energy: -494.046 where: short stacking energy: -216.827 Base-Backbone interact. energy: 1.125 local terms energy: -215.806482 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -54.500 Dist. restrs. and SS energy: 0.919 (S_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: -650.830024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.830024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.407049 (E_RNA) where: Base-Base interactions energy: -427.719 where: short stacking energy: -192.399 Base-Backbone interact. energy: -0.813 local terms energy: -222.874999 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. 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: -598.244615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.244615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.430659 (E_RNA) where: Base-Base interactions energy: -391.765 where: short stacking energy: -142.732 Base-Backbone interact. energy: -0.968 local terms energy: -205.697889 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -490.971954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.971954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.180976 (E_RNA) where: Base-Base interactions energy: -316.593 where: short stacking energy: -142.858 Base-Backbone interact. energy: 1.512 local terms energy: -176.100316 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -382.000001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.000001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.209813 (E_RNA) where: Base-Base interactions energy: -224.369 where: short stacking energy: -107.761 Base-Backbone interact. energy: -1.586 local terms energy: -156.254812 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -389.968490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.968490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.690948 (E_RNA) where: Base-Base interactions energy: -237.961 where: short stacking energy: -120.550 Base-Backbone interact. energy: 4.453 local terms energy: -157.183212 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -348.187139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.187139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.667566 (E_RNA) where: Base-Base interactions energy: -209.345 where: short stacking energy: -97.913 Base-Backbone interact. energy: -0.671 local terms energy: -140.651845 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. 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: -815.513819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.513819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.633243 (E_RNA) where: Base-Base interactions energy: -550.355 where: short stacking energy: -239.946 Base-Backbone interact. energy: -2.189 local terms energy: -263.089143 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -55.635 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -72.446 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -810.067514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.067514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.651723 (E_RNA) where: Base-Base interactions energy: -550.736 where: short stacking energy: -235.099 Base-Backbone interact. energy: -1.453 local terms energy: -258.462942 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -68.971 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. 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: -711.043628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.043628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.954287 (E_RNA) where: Base-Base interactions energy: -484.254 where: short stacking energy: -193.930 Base-Backbone interact. energy: -1.481 local terms energy: -226.218776 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -53.419 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -695.270253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.270253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.724148 (E_RNA) where: Base-Base interactions energy: -459.415 where: short stacking energy: -188.842 Base-Backbone interact. energy: 0.164 local terms energy: -236.472385 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.454 (S_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: -661.345533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.345533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.849569 (E_RNA) where: Base-Base interactions energy: -441.155 where: short stacking energy: -186.793 Base-Backbone interact. energy: -0.035 local terms energy: -220.658770 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. 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: -609.907493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.907493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.118732 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -150.863 Base-Backbone interact. energy: -0.708 local terms energy: -197.330466 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -413.015050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.015050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.133890 (E_RNA) where: Base-Base interactions energy: -240.988 where: short stacking energy: -123.096 Base-Backbone interact. energy: -0.115 local terms energy: -172.030652 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. 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: -471.580048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.580048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.187793 (E_RNA) where: Base-Base interactions energy: -287.431 where: short stacking energy: -125.504 Base-Backbone interact. energy: -0.280 local terms energy: -184.476150 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -369.490739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.490739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.800831 (E_RNA) where: Base-Base interactions energy: -210.023 where: short stacking energy: -110.169 Base-Backbone interact. energy: 2.854 local terms energy: -162.632373 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -315.677990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.677990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.929666 (E_RNA) where: Base-Base interactions energy: -198.483 where: short stacking energy: -85.888 Base-Backbone interact. energy: 4.025 local terms energy: -123.471549 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -4.418 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. 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: -825.304831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.304831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.323831 (E_RNA) where: Base-Base interactions energy: -570.750 where: short stacking energy: -249.037 Base-Backbone interact. energy: 1.471 local terms energy: -256.044474 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -70.631 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -792.650156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.650156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.096353 (E_RNA) where: Base-Base interactions energy: -547.539 where: short stacking energy: -227.080 Base-Backbone interact. energy: -1.312 local terms energy: -244.245383 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -62.616 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. 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: -707.857398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.857398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.079493 (E_RNA) where: Base-Base interactions energy: -488.370 where: short stacking energy: -190.763 Base-Backbone interact. energy: -1.918 local terms energy: -217.791806 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -681.161041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.161041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.508827 (E_RNA) where: Base-Base interactions energy: -461.395 where: short stacking energy: -196.294 Base-Backbone interact. energy: -1.346 local terms energy: -218.767740 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.348 (S_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: 183 Temperature: 1.100000 Total energy: -646.986931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.986931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.433662 (E_RNA) where: Base-Base interactions energy: -424.937 where: short stacking energy: -177.559 Base-Backbone interact. energy: 0.017 local terms energy: -222.513592 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. 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: -601.606140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.606140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.368034 (E_RNA) where: Base-Base interactions energy: -392.350 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.796 local terms energy: -209.221894 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -402.548287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.548287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.972202 (E_RNA) where: Base-Base interactions energy: -246.913 where: short stacking energy: -114.852 Base-Backbone interact. energy: -0.780 local terms energy: -155.279147 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -12.478 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -485.633634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.633634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.633634 (E_RNA) where: Base-Base interactions energy: -322.204 where: short stacking energy: -128.127 Base-Backbone interact. energy: 0.742 local terms energy: -164.171652 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -27.725 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: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -357.732067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.732067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.231280 (E_RNA) where: Base-Base interactions energy: -204.237 where: short stacking energy: -94.062 Base-Backbone interact. energy: 0.124 local terms energy: -154.118145 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -329.151371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.151371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.821047 (E_RNA) where: Base-Base interactions energy: -192.378 where: short stacking energy: -106.553 Base-Backbone interact. energy: 0.997 local terms energy: -138.439862 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -4.126 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -809.601388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.601388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.933854 (E_RNA) where: Base-Base interactions energy: -544.593 where: short stacking energy: -235.648 Base-Backbone interact. energy: -1.299 local terms energy: -264.042368 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -63.269 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -792.193093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.193093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.232253 (E_RNA) where: Base-Base interactions energy: -537.981 where: short stacking energy: -227.287 Base-Backbone interact. energy: 0.525 local terms energy: -254.775548 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -68.161 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. 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: -696.305088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.305088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.487745 (E_RNA) where: Base-Base interactions energy: -471.977 where: short stacking energy: -178.224 Base-Backbone interact. energy: -2.196 local terms energy: -223.314557 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -677.966129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.966129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.078523 (E_RNA) where: Base-Base interactions energy: -479.442 where: short stacking energy: -211.313 Base-Backbone interact. energy: -0.764 local terms energy: -197.872382 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.112 (S_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: 184 Temperature: 1.100000 Total energy: -649.050833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.050833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.478778 (E_RNA) where: Base-Base interactions energy: -437.553 where: short stacking energy: -186.096 Base-Backbone interact. energy: -2.223 local terms energy: -209.702567 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -617.383979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.383979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.583563 (E_RNA) where: Base-Base interactions energy: -415.320 where: short stacking energy: -158.492 Base-Backbone interact. energy: -1.020 local terms energy: -201.243475 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -496.956365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.956365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.035351 (E_RNA) where: Base-Base interactions energy: -308.437 where: short stacking energy: -141.059 Base-Backbone interact. energy: -1.403 local terms energy: -187.195317 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -395.855847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.855847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.939620 (E_RNA) where: Base-Base interactions energy: -229.177 where: short stacking energy: -108.996 Base-Backbone interact. energy: -0.996 local terms energy: -165.767077 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -12.073 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -359.099956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.099956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.392998 (E_RNA) where: Base-Base interactions energy: -217.873 where: short stacking energy: -102.167 Base-Backbone interact. energy: -0.474 local terms energy: -141.045998 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -19.493 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -346.301468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.301468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.036431 (E_RNA) where: Base-Base interactions energy: -217.829 where: short stacking energy: -99.306 Base-Backbone interact. energy: 0.421 local terms energy: -134.628554 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -829.741969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.741969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.900645 (E_RNA) where: Base-Base interactions energy: -568.119 where: short stacking energy: -225.477 Base-Backbone interact. energy: -1.453 local terms energy: -260.328291 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -70.804 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -803.503495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.503495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.838352 (E_RNA) where: Base-Base interactions energy: -545.434 where: short stacking energy: -235.837 Base-Backbone interact. energy: -1.350 local terms energy: -257.054454 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -73.990 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. 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: -692.411211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.411211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.035952 (E_RNA) where: Base-Base interactions energy: -472.071 where: short stacking energy: -186.651 Base-Backbone interact. energy: 0.802 local terms energy: -221.767071 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -673.230178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.230178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.684702 (E_RNA) where: Base-Base interactions energy: -437.616 where: short stacking energy: -202.806 Base-Backbone interact. energy: 0.453 local terms energy: -236.521847 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: 0.455 (S_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: 185 Temperature: 1.100000 Total energy: -638.444235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.444235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.500906 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -187.635 Base-Backbone interact. energy: -0.960 local terms energy: -201.956033 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -630.634364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.634364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.789032 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -184.478 Base-Backbone interact. energy: -1.826 local terms energy: -198.617861 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -483.494194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.494194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.585583 (E_RNA) where: Base-Base interactions energy: -288.547 where: short stacking energy: -124.212 Base-Backbone interact. energy: 0.565 local terms energy: -195.602796 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -414.639486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.639486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.922788 (E_RNA) where: Base-Base interactions energy: -233.179 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.611 local terms energy: -181.132793 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -380.625544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.625544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.451575 (E_RNA) where: Base-Base interactions energy: -237.764 where: short stacking energy: -103.446 Base-Backbone interact. energy: -0.419 local terms energy: -143.267849 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -303.208410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.208410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.294726 (E_RNA) where: Base-Base interactions energy: -168.065 where: short stacking energy: -89.209 Base-Backbone interact. energy: -0.769 local terms energy: -139.460370 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -816.332392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.332392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.438567 (E_RNA) where: Base-Base interactions energy: -555.594 where: short stacking energy: -235.535 Base-Backbone interact. energy: -2.352 local terms energy: -258.492655 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -63.653 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. 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: -811.355265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.355265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.823667 (E_RNA) where: Base-Base interactions energy: -552.308 where: short stacking energy: -235.252 Base-Backbone interact. energy: 0.889 local terms energy: -260.404849 where: bonds (distance) C4'-P energy: -52.307 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -67.501 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -667.748661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.748661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.050404 (E_RNA) where: Base-Base interactions energy: -453.194 where: short stacking energy: -206.051 Base-Backbone interact. energy: 0.353 local terms energy: -215.209596 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -56.857 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -665.419214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.419214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.661762 (E_RNA) where: Base-Base interactions energy: -449.546 where: short stacking energy: -193.048 Base-Backbone interact. energy: 1.220 local terms energy: -217.335793 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.243 (S_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: 186 Temperature: 1.100000 Total energy: -643.564661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.564661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.059154 (E_RNA) where: Base-Base interactions energy: -427.418 where: short stacking energy: -176.974 Base-Backbone interact. energy: -0.881 local terms energy: -215.760671 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. 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: -605.620535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.620535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.330009 (E_RNA) where: Base-Base interactions energy: -400.360 where: short stacking energy: -173.762 Base-Backbone interact. energy: 1.546 local terms energy: -207.515390 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -507.725241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.725241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.810201 (E_RNA) where: Base-Base interactions energy: -307.286 where: short stacking energy: -134.197 Base-Backbone interact. energy: -0.217 local terms energy: -200.306736 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -425.480043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.480043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.008974 (E_RNA) where: Base-Base interactions energy: -239.227 where: short stacking energy: -126.627 Base-Backbone interact. energy: 0.762 local terms energy: -187.544315 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -406.065687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.065687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.530709 (E_RNA) where: Base-Base interactions energy: -233.441 where: short stacking energy: -107.602 Base-Backbone interact. energy: -0.862 local terms energy: -172.227787 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -342.180137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.180137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.975820 (E_RNA) where: Base-Base interactions energy: -192.886 where: short stacking energy: -94.830 Base-Backbone interact. energy: -1.149 local terms energy: -148.941345 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -821.433021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.433021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.755790 (E_RNA) where: Base-Base interactions energy: -568.143 where: short stacking energy: -234.215 Base-Backbone interact. energy: 1.692 local terms energy: -255.304781 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -66.279 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. 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: -792.387782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.387782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.435125 (E_RNA) where: Base-Base interactions energy: -548.858 where: short stacking energy: -236.831 Base-Backbone interact. energy: 0.381 local terms energy: -243.957337 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -683.134880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.134880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.638630 (E_RNA) where: Base-Base interactions energy: -468.098 where: short stacking energy: -196.373 Base-Backbone interact. energy: 0.885 local terms energy: -216.425718 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -714.058403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.058403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.429834 (E_RNA) where: Base-Base interactions energy: -486.836 where: short stacking energy: -193.467 Base-Backbone interact. energy: -2.678 local terms energy: -224.916198 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -57.761 Dist. restrs. and SS energy: 0.371 (S_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: -633.399622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.399622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.632905 (E_RNA) where: Base-Base interactions energy: -415.228 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.550 local terms energy: -217.855493 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. 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: -629.777184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.777184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.506849 (E_RNA) where: Base-Base interactions energy: -409.913 where: short stacking energy: -176.972 Base-Backbone interact. energy: -1.515 local terms energy: -219.079182 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -487.512358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.512358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.826167 (E_RNA) where: Base-Base interactions energy: -289.065 where: short stacking energy: -128.475 Base-Backbone interact. energy: -0.447 local terms energy: -198.313504 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -446.340945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.340945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.098136 (E_RNA) where: Base-Base interactions energy: -273.398 where: short stacking energy: -129.062 Base-Backbone interact. energy: -0.151 local terms energy: -173.549382 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.757 (S_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: 187 Temperature: 1.300000 Total energy: -345.772578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.772578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.146736 (E_RNA) where: Base-Base interactions energy: -178.994 where: short stacking energy: -68.821 Base-Backbone interact. energy: -1.156 local terms energy: -165.996025 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -346.651961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.651961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.803184 (E_RNA) where: Base-Base interactions energy: -212.407 where: short stacking energy: -85.817 Base-Backbone interact. energy: 3.711 local terms energy: -138.107363 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -4.950 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. 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: -825.411926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.411926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.889687 (E_RNA) where: Base-Base interactions energy: -571.456 where: short stacking energy: -237.478 Base-Backbone interact. energy: -0.420 local terms energy: -254.013698 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -62.123 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -788.592236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.592236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.726295 (E_RNA) where: Base-Base interactions energy: -547.928 where: short stacking energy: -227.885 Base-Backbone interact. energy: 1.913 local terms energy: -242.711229 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -60.371 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -728.359419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.359419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.726390 (E_RNA) where: Base-Base interactions energy: -494.291 where: short stacking energy: -200.858 Base-Backbone interact. energy: -0.627 local terms energy: -233.807887 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -61.417 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -684.843220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.843220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.389645 (E_RNA) where: Base-Base interactions energy: -455.629 where: short stacking energy: -189.348 Base-Backbone interact. energy: -0.055 local terms energy: -229.706112 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: 0.546 (S_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: -654.172242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.172242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.315057 (E_RNA) where: Base-Base interactions energy: -436.726 where: short stacking energy: -187.511 Base-Backbone interact. energy: 0.895 local terms energy: -218.484147 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. 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: -621.990803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.990803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.098587 (E_RNA) where: Base-Base interactions energy: -409.962 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.677 local terms energy: -211.459727 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -502.869013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.869013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.331109 (E_RNA) where: Base-Base interactions energy: -314.916 where: short stacking energy: -127.033 Base-Backbone interact. energy: -0.930 local terms energy: -187.485080 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -417.368214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.368214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.808433 (E_RNA) where: Base-Base interactions energy: -249.980 where: short stacking energy: -108.993 Base-Backbone interact. energy: -0.239 local terms energy: -167.589574 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -418.739414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.739414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.368002 (E_RNA) where: Base-Base interactions energy: -254.898 where: short stacking energy: -110.158 Base-Backbone interact. energy: -0.553 local terms energy: -163.917219 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 0.629 (S_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: -383.947272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.947272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.490030 (E_RNA) where: Base-Base interactions energy: -238.370 where: short stacking energy: -106.899 Base-Backbone interact. energy: -0.781 local terms energy: -145.339241 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -11.564 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. 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: -822.844902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.844902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.997788 (E_RNA) where: Base-Base interactions energy: -560.269 where: short stacking energy: -238.136 Base-Backbone interact. energy: 0.610 local terms energy: -263.338154 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -64.408 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -790.174705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.174705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.333165 (E_RNA) where: Base-Base interactions energy: -533.839 where: short stacking energy: -223.937 Base-Backbone interact. energy: -3.829 local terms energy: -252.665507 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -70.283 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -726.583530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.583530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.973830 (E_RNA) where: Base-Base interactions energy: -501.388 where: short stacking energy: -201.272 Base-Backbone interact. energy: -1.052 local terms energy: -224.534354 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -666.208844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.208844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.032749 (E_RNA) where: Base-Base interactions energy: -437.621 where: short stacking energy: -190.861 Base-Backbone interact. energy: 0.064 local terms energy: -229.476065 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -52.413 Dist. restrs. and SS energy: 0.824 (S_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: -621.813207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.813207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.188347 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -174.039 Base-Backbone interact. energy: -1.287 local terms energy: -203.618115 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. 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: -602.736203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.736203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.340729 (E_RNA) where: Base-Base interactions energy: -403.949 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.813 local terms energy: -198.578712 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -502.779813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.779813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.016356 (E_RNA) where: Base-Base interactions energy: -305.199 where: short stacking energy: -138.498 Base-Backbone interact. energy: -0.741 local terms energy: -197.075566 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -446.577404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.577404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.832499 (E_RNA) where: Base-Base interactions energy: -278.910 where: short stacking energy: -122.169 Base-Backbone interact. energy: -0.627 local terms energy: -167.295316 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -404.463741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.463741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.037858 (E_RNA) where: Base-Base interactions energy: -247.163 where: short stacking energy: -108.824 Base-Backbone interact. energy: 6.242 local terms energy: -165.117225 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 1.574 (S_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: -317.149286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.149286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.046163 (E_RNA) where: Base-Base interactions energy: -177.907 where: short stacking energy: -70.801 Base-Backbone interact. energy: -0.946 local terms energy: -141.192556 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: 2.174 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. 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: -811.061842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.061842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.127017 (E_RNA) where: Base-Base interactions energy: -560.323 where: short stacking energy: -230.918 Base-Backbone interact. energy: -3.475 local terms energy: -247.328537 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -67.264 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -799.923317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.923317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.148533 (E_RNA) where: Base-Base interactions energy: -543.623 where: short stacking energy: -225.944 Base-Backbone interact. energy: -1.825 local terms energy: -254.700929 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -61.916 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -726.333183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.333183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.382594 (E_RNA) where: Base-Base interactions energy: -504.303 where: short stacking energy: -203.949 Base-Backbone interact. energy: 0.893 local terms energy: -223.971993 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -56.123 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -694.862877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.862877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.506544 (E_RNA) where: Base-Base interactions energy: -454.170 where: short stacking energy: -197.429 Base-Backbone interact. energy: 2.563 local terms energy: -243.899156 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -59.499 Dist. restrs. and SS energy: 0.644 (S_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: -667.917238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.917238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.982567 (E_RNA) where: Base-Base interactions energy: -440.179 where: short stacking energy: -186.405 Base-Backbone interact. energy: 1.184 local terms energy: -228.986789 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -39.706 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. 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: -616.024009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.024009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.112451 (E_RNA) where: Base-Base interactions energy: -394.446 where: short stacking energy: -153.568 Base-Backbone interact. energy: -1.660 local terms energy: -220.006299 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -447.931889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.931889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.503358 (E_RNA) where: Base-Base interactions energy: -251.763 where: short stacking energy: -129.210 Base-Backbone interact. energy: -1.507 local terms energy: -195.233302 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. 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: -487.862322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.862322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.192001 (E_RNA) where: Base-Base interactions energy: -299.578 where: short stacking energy: -137.556 Base-Backbone interact. energy: -1.182 local terms energy: -187.432051 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.330 (S_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: -393.873371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.873371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.698331 (E_RNA) where: Base-Base interactions energy: -240.073 where: short stacking energy: -109.278 Base-Backbone interact. energy: 2.050 local terms energy: -156.675392 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -398.448224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.448224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.097885 (E_RNA) where: Base-Base interactions energy: -236.110 where: short stacking energy: -106.559 Base-Backbone interact. energy: -1.365 local terms energy: -161.623187 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. 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: -806.150256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.150256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.341964 (E_RNA) where: Base-Base interactions energy: -548.288 where: short stacking energy: -236.244 Base-Backbone interact. energy: -1.370 local terms energy: -256.683744 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -65.334 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -794.272491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.272491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.340441 (E_RNA) where: Base-Base interactions energy: -539.170 where: short stacking energy: -210.460 Base-Backbone interact. energy: 1.766 local terms energy: -256.936455 where: bonds (distance) C4'-P energy: -54.131 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -63.319 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -737.374509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.374509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.610463 (E_RNA) where: Base-Base interactions energy: -513.840 where: short stacking energy: -186.998 Base-Backbone interact. energy: -1.654 local terms energy: -222.116483 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -647.469816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.469816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.098310 (E_RNA) where: Base-Base interactions energy: -433.878 where: short stacking energy: -190.059 Base-Backbone interact. energy: -1.203 local terms energy: -214.017555 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -644.546661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.546661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.364664 (E_RNA) where: Base-Base interactions energy: -432.889 where: short stacking energy: -177.649 Base-Backbone interact. energy: 1.059 local terms energy: -213.534494 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. 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: -596.779515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.779515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.928734 (E_RNA) where: Base-Base interactions energy: -398.071 where: short stacking energy: -165.006 Base-Backbone interact. energy: 0.198 local terms energy: -200.055247 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -469.873968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.873968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.573385 (E_RNA) where: Base-Base interactions energy: -280.230 where: short stacking energy: -135.389 Base-Backbone interact. energy: -0.549 local terms energy: -189.794939 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. 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: -475.321608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.321608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.358794 (E_RNA) where: Base-Base interactions energy: -303.782 where: short stacking energy: -134.530 Base-Backbone interact. energy: 0.815 local terms energy: -172.391738 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 0.037 (S_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: -388.501233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.501233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.702563 (E_RNA) where: Base-Base interactions energy: -245.017 where: short stacking energy: -112.025 Base-Backbone interact. energy: -0.166 local terms energy: -143.519449 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -389.437558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.437558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.759298 (E_RNA) where: Base-Base interactions energy: -208.568 where: short stacking energy: -95.669 Base-Backbone interact. energy: -0.648 local terms energy: -181.543564 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -813.655829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.655829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.148308 (E_RNA) where: Base-Base interactions energy: -556.720 where: short stacking energy: -222.669 Base-Backbone interact. energy: -2.706 local terms energy: -254.722427 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -56.607 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -807.333996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.333996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.458765 (E_RNA) where: Base-Base interactions energy: -574.084 where: short stacking energy: -242.594 Base-Backbone interact. energy: 1.074 local terms energy: -234.448841 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -65.493 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -733.554980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.554980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.110038 (E_RNA) where: Base-Base interactions energy: -507.169 where: short stacking energy: -204.045 Base-Backbone interact. energy: -0.819 local terms energy: -226.121931 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -55.015 Dist. restrs. and SS energy: 0.555 (S_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: 192 Temperature: 1.050000 Total energy: -677.641803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.641803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.964939 (E_RNA) where: Base-Base interactions energy: -471.074 where: short stacking energy: -184.455 Base-Backbone interact. energy: 4.026 local terms energy: -210.916827 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.323 (S_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: 192 Temperature: 1.100000 Total energy: -623.883077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.883077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.218023 (E_RNA) where: Base-Base interactions energy: -419.032 where: short stacking energy: -167.857 Base-Backbone interact. energy: -1.049 local terms energy: -204.136325 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.335 (S_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: 192 Temperature: 1.150000 Total energy: -635.283554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.283554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.489405 (E_RNA) where: Base-Base interactions energy: -424.352 where: short stacking energy: -173.760 Base-Backbone interact. energy: -0.950 local terms energy: -211.186604 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -486.972132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.972132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.308497 (E_RNA) where: Base-Base interactions energy: -310.988 where: short stacking energy: -136.405 Base-Backbone interact. energy: -0.535 local terms energy: -175.785461 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -470.834941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.834941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.627827 (E_RNA) where: Base-Base interactions energy: -290.382 where: short stacking energy: -141.536 Base-Backbone interact. energy: -1.281 local terms energy: -179.964506 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -430.488046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.488046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.975960 (E_RNA) where: Base-Base interactions energy: -253.540 where: short stacking energy: -113.755 Base-Backbone interact. energy: -0.854 local terms energy: -176.582425 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.488 (S_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: -353.905654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.905654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.149864 (E_RNA) where: Base-Base interactions energy: -183.296 where: short stacking energy: -81.321 Base-Backbone interact. energy: -1.346 local terms energy: -169.508083 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -816.191269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.191269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.263300 (E_RNA) where: Base-Base interactions energy: -546.917 where: short stacking energy: -229.561 Base-Backbone interact. energy: -1.560 local terms energy: -267.786412 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -54.395 flat angles C4'-P-C4' energy: -59.611 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -65.740 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -802.036942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.036942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.231833 (E_RNA) where: Base-Base interactions energy: -563.066 where: short stacking energy: -230.101 Base-Backbone interact. energy: -2.148 local terms energy: -237.017704 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -62.014 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -698.511069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.511069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.901993 (E_RNA) where: Base-Base interactions energy: -472.873 where: short stacking energy: -205.746 Base-Backbone interact. energy: -1.247 local terms energy: -224.782579 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -54.498 Dist. restrs. and SS energy: 0.391 (S_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: 193 Temperature: 1.050000 Total energy: -685.648962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.648962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.233022 (E_RNA) where: Base-Base interactions energy: -450.352 where: short stacking energy: -199.698 Base-Backbone interact. energy: -0.963 local terms energy: -234.917504 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -54.617 Dist. restrs. and SS energy: 0.584 (S_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: 193 Temperature: 1.100000 Total energy: -629.997471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.997471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.317154 (E_RNA) where: Base-Base interactions energy: -427.581 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.107 local terms energy: -202.629412 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.320 (S_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: 193 Temperature: 1.150000 Total energy: -664.821808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.821808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.443622 (E_RNA) where: Base-Base interactions energy: -464.464 where: short stacking energy: -187.882 Base-Backbone interact. energy: 0.897 local terms energy: -201.876284 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -490.626072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.626072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.413782 (E_RNA) where: Base-Base interactions energy: -305.058 where: short stacking energy: -121.798 Base-Backbone interact. energy: -2.588 local terms energy: -183.767756 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -457.256241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.256241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.280101 (E_RNA) where: Base-Base interactions energy: -270.575 where: short stacking energy: -132.847 Base-Backbone interact. energy: -1.587 local terms energy: -186.118232 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -445.672162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.672162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.184562 (E_RNA) where: Base-Base interactions energy: -265.397 where: short stacking energy: -138.422 Base-Backbone interact. energy: -0.672 local terms energy: -180.115890 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 0.512 (S_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: -333.474322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.474322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.023923 (E_RNA) where: Base-Base interactions energy: -194.012 where: short stacking energy: -87.827 Base-Backbone interact. energy: -0.496 local terms energy: -139.515766 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -800.967547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.967547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.948954 (E_RNA) where: Base-Base interactions energy: -538.455 where: short stacking energy: -236.370 Base-Backbone interact. energy: -1.014 local terms energy: -262.479196 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -67.871 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -787.748504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.748504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.995433 (E_RNA) where: Base-Base interactions energy: -550.509 where: short stacking energy: -226.845 Base-Backbone interact. energy: -1.678 local terms energy: -235.807995 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -64.310 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -710.815625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.815625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.588221 (E_RNA) where: Base-Base interactions energy: -464.260 where: short stacking energy: -200.939 Base-Backbone interact. energy: -1.000 local terms energy: -246.327704 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -58.856 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -657.904648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.904648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.246959 (E_RNA) where: Base-Base interactions energy: -438.054 where: short stacking energy: -182.013 Base-Backbone interact. energy: -2.556 local terms energy: -217.637391 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -689.036442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.036442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.452853 (E_RNA) where: Base-Base interactions energy: -468.630 where: short stacking energy: -193.337 Base-Backbone interact. energy: 1.441 local terms energy: -222.264023 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -56.221 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. 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: -612.895293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.895293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.889643 (E_RNA) where: Base-Base interactions energy: -404.999 where: short stacking energy: -168.397 Base-Backbone interact. energy: 0.266 local terms energy: -211.157104 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -479.332322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.332322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.508053 (E_RNA) where: Base-Base interactions energy: -293.686 where: short stacking energy: -156.476 Base-Backbone interact. energy: 0.450 local terms energy: -187.271875 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -487.919399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.919399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.473860 (E_RNA) where: Base-Base interactions energy: -301.618 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.728 local terms energy: -186.128007 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -439.705386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.705386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.724605 (E_RNA) where: Base-Base interactions energy: -271.121 where: short stacking energy: -127.244 Base-Backbone interact. energy: -1.697 local terms energy: -167.906676 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 1.019 (S_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: 194 Temperature: 1.350000 Total energy: -328.858163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.858163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.253303 (E_RNA) where: Base-Base interactions energy: -188.169 where: short stacking energy: -73.234 Base-Backbone interact. energy: -0.647 local terms energy: -140.437310 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -4.209 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -809.481850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.481850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.796042 (E_RNA) where: Base-Base interactions energy: -552.643 where: short stacking energy: -237.364 Base-Backbone interact. energy: 1.104 local terms energy: -258.256556 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -66.939 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -790.813996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.813996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.929755 (E_RNA) where: Base-Base interactions energy: -540.109 where: short stacking energy: -212.093 Base-Backbone interact. energy: -1.195 local terms energy: -249.625924 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -63.465 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -711.299022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.299022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.479300 (E_RNA) where: Base-Base interactions energy: -469.667 where: short stacking energy: -210.394 Base-Backbone interact. energy: -1.387 local terms energy: -241.425232 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -61.528 Dist. restrs. and SS energy: 1.180 (S_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: 195 Temperature: 1.050000 Total energy: -645.129552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.129552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.283517 (E_RNA) where: Base-Base interactions energy: -410.184 where: short stacking energy: -187.190 Base-Backbone interact. energy: 0.646 local terms energy: -235.745139 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.154 (S_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: -646.111627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.111627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.185709 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.796 local terms energy: -221.221256 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. 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: -601.949289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.949289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.693807 (E_RNA) where: Base-Base interactions energy: -397.228 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.404 local terms energy: -205.061763 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -462.308976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.308976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.509227 (E_RNA) where: Base-Base interactions energy: -282.568 where: short stacking energy: -121.093 Base-Backbone interact. energy: -1.930 local terms energy: -178.011663 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -435.688813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.688813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.323157 (E_RNA) where: Base-Base interactions energy: -268.699 where: short stacking energy: -124.220 Base-Backbone interact. energy: 0.140 local terms energy: -170.763837 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -439.908971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.908971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.243326 (E_RNA) where: Base-Base interactions energy: -266.727 where: short stacking energy: -112.230 Base-Backbone interact. energy: -0.581 local terms energy: -172.935740 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 0.334 (S_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: 195 Temperature: 1.350000 Total energy: -335.062976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.062976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.790518 (E_RNA) where: Base-Base interactions energy: -192.976 where: short stacking energy: -96.965 Base-Backbone interact. energy: -1.759 local terms energy: -141.055949 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -7.078 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -818.151612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.151612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.701177 (E_RNA) where: Base-Base interactions energy: -572.596 where: short stacking energy: -244.623 Base-Backbone interact. energy: -2.725 local terms energy: -243.380455 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -66.811 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -770.591697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.591697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.973055 (E_RNA) where: Base-Base interactions energy: -523.590 where: short stacking energy: -232.731 Base-Backbone interact. energy: -1.441 local terms energy: -245.941986 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -60.969 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -712.482229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.482229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.060244 (E_RNA) where: Base-Base interactions energy: -485.026 where: short stacking energy: -201.435 Base-Backbone interact. energy: -2.792 local terms energy: -225.242220 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.578 (S_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: 196 Temperature: 1.050000 Total energy: -652.672034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.672034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.983495 (E_RNA) where: Base-Base interactions energy: -430.342 where: short stacking energy: -189.013 Base-Backbone interact. energy: 1.564 local terms energy: -224.204933 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 0.311 (S_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: -617.466130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.466130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.610024 (E_RNA) where: Base-Base interactions energy: -416.488 where: short stacking energy: -176.841 Base-Backbone interact. energy: 0.575 local terms energy: -201.697660 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. 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: -620.299973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.299973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.844900 (E_RNA) where: Base-Base interactions energy: -411.882 where: short stacking energy: -168.074 Base-Backbone interact. energy: -1.347 local terms energy: -207.615619 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. 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: -470.683845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.683845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.309163 (E_RNA) where: Base-Base interactions energy: -277.840 where: short stacking energy: -128.270 Base-Backbone interact. energy: -2.273 local terms energy: -191.196110 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -436.310142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.310142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.159150 (E_RNA) where: Base-Base interactions energy: -270.117 where: short stacking energy: -129.786 Base-Backbone interact. energy: 1.001 local terms energy: -168.042437 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -428.175306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.175306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.415427 (E_RNA) where: Base-Base interactions energy: -278.661 where: short stacking energy: -104.490 Base-Backbone interact. energy: 1.522 local terms energy: -151.276386 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 0.240 (S_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: 196 Temperature: 1.350000 Total energy: -350.454630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.454630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.084080 (E_RNA) where: Base-Base interactions energy: -190.096 where: short stacking energy: -109.128 Base-Backbone interact. energy: -0.989 local terms energy: -159.999352 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -13.179 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -804.296323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.296323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.332943 (E_RNA) where: Base-Base interactions energy: -550.960 where: short stacking energy: -216.856 Base-Backbone interact. energy: -2.005 local terms energy: -252.367823 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -755.186561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.186561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.222759 (E_RNA) where: Base-Base interactions energy: -509.876 where: short stacking energy: -213.332 Base-Backbone interact. energy: -0.936 local terms energy: -244.410347 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -60.619 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -707.281693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.281693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.685813 (E_RNA) where: Base-Base interactions energy: -481.800 where: short stacking energy: -198.270 Base-Backbone interact. energy: 0.166 local terms energy: -227.052545 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -673.453973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.453973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.871609 (E_RNA) where: Base-Base interactions energy: -455.558 where: short stacking energy: -201.101 Base-Backbone interact. energy: 2.214 local terms energy: -220.527771 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -54.758 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -54.742 Dist. restrs. and SS energy: 0.418 (S_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: -634.074219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.074219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.944111 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -188.964 Base-Backbone interact. energy: -0.945 local terms energy: -210.268904 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. 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: -629.731154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.731154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.310948 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.388 local terms energy: -199.562118 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. 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: -464.743684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.743684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.148846 (E_RNA) where: Base-Base interactions energy: -291.815 where: short stacking energy: -139.336 Base-Backbone interact. energy: 0.043 local terms energy: -173.377587 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. 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: -479.834547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.834547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.522064 (E_RNA) where: Base-Base interactions energy: -314.535 where: short stacking energy: -124.725 Base-Backbone interact. energy: -1.721 local terms energy: -164.266479 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -425.612300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.612300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.039852 (E_RNA) where: Base-Base interactions energy: -278.096 where: short stacking energy: -116.733 Base-Backbone interact. energy: -2.501 local terms energy: -146.442837 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 1.428 (S_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: 197 Temperature: 1.350000 Total energy: -353.764828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.764828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.506525 (E_RNA) where: Base-Base interactions energy: -184.665 where: short stacking energy: -89.707 Base-Backbone interact. energy: -1.341 local terms energy: -169.500054 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -10.732 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -798.063047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.063047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.834429 (E_RNA) where: Base-Base interactions energy: -557.303 where: short stacking energy: -231.555 Base-Backbone interact. energy: 3.255 local terms energy: -244.785640 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -64.262 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -783.684415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.684415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.908288 (E_RNA) where: Base-Base interactions energy: -535.985 where: short stacking energy: -222.892 Base-Backbone interact. energy: -3.077 local terms energy: -244.846619 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -62.885 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -668.622890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.622890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.626936 (E_RNA) where: Base-Base interactions energy: -450.117 where: short stacking energy: -183.248 Base-Backbone interact. energy: 1.284 local terms energy: -219.793836 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -683.286122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.286122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.089102 (E_RNA) where: Base-Base interactions energy: -449.171 where: short stacking energy: -177.023 Base-Backbone interact. energy: -1.235 local terms energy: -233.683194 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -55.458 Dist. restrs. and SS energy: 0.803 (S_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: -599.284352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.284352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.387508 (E_RNA) where: Base-Base interactions energy: -393.512 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.551 local terms energy: -205.324782 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. 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: -620.602634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.602634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.489536 (E_RNA) where: Base-Base interactions energy: -405.131 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.097 local terms energy: -216.261949 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -473.058518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.058518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.166115 (E_RNA) where: Base-Base interactions energy: -282.519 where: short stacking energy: -118.237 Base-Backbone interact. energy: -1.046 local terms energy: -189.600986 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -442.093098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.093098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.218719 (E_RNA) where: Base-Base interactions energy: -260.484 where: short stacking energy: -132.462 Base-Backbone interact. energy: -1.086 local terms energy: -181.648509 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -426.927255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.927255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.271228 (E_RNA) where: Base-Base interactions energy: -269.537 where: short stacking energy: -122.784 Base-Backbone interact. energy: 9.617 local terms energy: -167.351546 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 0.344 (S_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: -357.391380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.391380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.000304 (E_RNA) where: Base-Base interactions energy: -211.244 where: short stacking energy: -96.896 Base-Backbone interact. energy: -0.293 local terms energy: -146.463329 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -828.139903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.139903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.337407 (E_RNA) where: Base-Base interactions energy: -577.712 where: short stacking energy: -238.715 Base-Backbone interact. energy: -1.324 local terms energy: -249.301210 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -66.925 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -788.227609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.227609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.426466 (E_RNA) where: Base-Base interactions energy: -526.095 where: short stacking energy: -218.490 Base-Backbone interact. energy: -1.282 local terms energy: -261.048613 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -74.453 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -689.373621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.373621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.920145 (E_RNA) where: Base-Base interactions energy: -445.016 where: short stacking energy: -204.091 Base-Backbone interact. energy: 0.612 local terms energy: -245.516140 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -42.564 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. 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: -673.458220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.458220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.247220 (E_RNA) where: Base-Base interactions energy: -452.566 where: short stacking energy: -175.215 Base-Backbone interact. energy: -0.517 local terms energy: -221.163928 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.789 (S_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: -612.313746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.313746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.573466 (E_RNA) where: Base-Base interactions energy: -409.405 where: short stacking energy: -163.182 Base-Backbone interact. energy: -1.236 local terms energy: -201.932961 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. 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: -600.108667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.108667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.513274 (E_RNA) where: Base-Base interactions energy: -390.431 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.162 local terms energy: -209.919868 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -493.409017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.409017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.819682 (E_RNA) where: Base-Base interactions energy: -322.608 where: short stacking energy: -148.362 Base-Backbone interact. energy: 2.856 local terms energy: -174.067452 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -455.983411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.983411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.260997 (E_RNA) where: Base-Base interactions energy: -301.224 where: short stacking energy: -127.065 Base-Backbone interact. energy: -0.734 local terms energy: -156.303399 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -440.423997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.423997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.888113 (E_RNA) where: Base-Base interactions energy: -263.129 where: short stacking energy: -113.221 Base-Backbone interact. energy: -0.621 local terms energy: -177.138708 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.464 (S_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: -361.258731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.258731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.353062 (E_RNA) where: Base-Base interactions energy: -203.526 where: short stacking energy: -97.690 Base-Backbone interact. energy: -0.351 local terms energy: -157.476197 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -9.243 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -816.131738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.131738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.541615 (E_RNA) where: Base-Base interactions energy: -554.049 where: short stacking energy: -232.164 Base-Backbone interact. energy: -1.902 local terms energy: -260.590500 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -58.415 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -61.918 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -785.898214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.898214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.046819 (E_RNA) where: Base-Base interactions energy: -529.766 where: short stacking energy: -222.260 Base-Backbone interact. energy: -2.413 local terms energy: -253.868191 where: bonds (distance) C4'-P energy: -55.091 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -64.148 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -687.187021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.187021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.715835 (E_RNA) where: Base-Base interactions energy: -456.369 where: short stacking energy: -203.220 Base-Backbone interact. energy: -1.261 local terms energy: -230.085781 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -706.231932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.231932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.100063 (E_RNA) where: Base-Base interactions energy: -486.363 where: short stacking energy: -185.493 Base-Backbone interact. energy: 4.794 local terms energy: -226.531234 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 1.868 (S_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: -611.767363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.767363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.306569 (E_RNA) where: Base-Base interactions energy: -406.886 where: short stacking energy: -183.170 Base-Backbone interact. energy: -0.621 local terms energy: -204.799989 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -55.813 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. 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: -611.368237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.368237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.527819 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -157.010 Base-Backbone interact. energy: -1.708 local terms energy: -209.721219 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -515.505422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.505422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.186339 (E_RNA) where: Base-Base interactions energy: -332.189 where: short stacking energy: -147.878 Base-Backbone interact. energy: 0.234 local terms energy: -184.230624 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -472.071443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.071443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.953869 (E_RNA) where: Base-Base interactions energy: -298.407 where: short stacking energy: -133.469 Base-Backbone interact. energy: -1.223 local terms energy: -173.324716 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -450.008157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.008157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.283574 (E_RNA) where: Base-Base interactions energy: -265.811 where: short stacking energy: -126.539 Base-Backbone interact. energy: -0.433 local terms energy: -185.039209 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 1.275 (S_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: -352.807682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.807682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.706344 (E_RNA) where: Base-Base interactions energy: -203.994 where: short stacking energy: -99.014 Base-Backbone interact. energy: -0.240 local terms energy: -150.471899 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -820.028658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.028658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.149425 (E_RNA) where: Base-Base interactions energy: -565.372 where: short stacking energy: -246.690 Base-Backbone interact. energy: -0.417 local terms energy: -254.360400 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -66.890 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -771.428200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.428200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.578465 (E_RNA) where: Base-Base interactions energy: -533.198 where: short stacking energy: -224.594 Base-Backbone interact. energy: -0.690 local terms energy: -237.690796 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -64.273 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -673.725125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.725125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.082955 (E_RNA) where: Base-Base interactions energy: -449.216 where: short stacking energy: -198.139 Base-Backbone interact. energy: 1.843 local terms energy: -226.709103 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -59.077 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -721.259815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.259815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.259365 (E_RNA) where: Base-Base interactions energy: -500.789 where: short stacking energy: -196.557 Base-Backbone interact. energy: 0.214 local terms energy: -221.684839 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -60.107 Dist. restrs. and SS energy: 1.000 (S_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: 201 Temperature: 1.100000 Total energy: -610.503793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.503793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.676071 (E_RNA) where: Base-Base interactions energy: -414.662 where: short stacking energy: -173.844 Base-Backbone interact. energy: 1.905 local terms energy: -197.918825 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. 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: -612.489753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.489753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.649806 (E_RNA) where: Base-Base interactions energy: -409.425 where: short stacking energy: -169.538 Base-Backbone interact. energy: 0.621 local terms energy: -203.845629 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -482.340267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.340267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.567415 (E_RNA) where: Base-Base interactions energy: -288.116 where: short stacking energy: -135.195 Base-Backbone interact. energy: -0.942 local terms energy: -193.509513 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. 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: -485.577614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.577614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.944635 (E_RNA) where: Base-Base interactions energy: -295.478 where: short stacking energy: -137.302 Base-Backbone interact. energy: -0.427 local terms energy: -190.039617 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -403.360655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.360655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.483677 (E_RNA) where: Base-Base interactions energy: -242.341 where: short stacking energy: -106.064 Base-Backbone interact. energy: -1.126 local terms energy: -164.016986 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -18.398 Dist. restrs. and SS energy: 4.123 (S_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: -350.684044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.684044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.121933 (E_RNA) where: Base-Base interactions energy: -196.720 where: short stacking energy: -90.321 Base-Backbone interact. energy: -0.696 local terms energy: -153.706110 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -9.856 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -811.652482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.652482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.706035 (E_RNA) where: Base-Base interactions energy: -560.078 where: short stacking energy: -230.448 Base-Backbone interact. energy: -1.718 local terms energy: -249.910083 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -69.482 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -782.336522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.336522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.720216 (E_RNA) where: Base-Base interactions energy: -532.498 where: short stacking energy: -218.503 Base-Backbone interact. energy: -0.924 local terms energy: -249.298334 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -66.260 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -739.571504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.571504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.009699 (E_RNA) where: Base-Base interactions energy: -505.488 where: short stacking energy: -204.274 Base-Backbone interact. energy: 0.846 local terms energy: -236.367601 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -66.509 Dist. restrs. and SS energy: 1.438 (S_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: 202 Temperature: 1.050000 Total energy: -650.954720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.607750 (E_RNA) where: Base-Base interactions energy: -419.564 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.337 local terms energy: -231.706668 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.653 (S_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: -628.822855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.822855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.449221 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -174.758 Base-Backbone interact. energy: 1.042 local terms energy: -212.269921 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.626 (S_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: 202 Temperature: 1.150000 Total energy: -596.357115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.357115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.249895 (E_RNA) where: Base-Base interactions energy: -389.214 where: short stacking energy: -153.711 Base-Backbone interact. energy: 0.279 local terms energy: -208.314948 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -488.950188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.950188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.352944 (E_RNA) where: Base-Base interactions energy: -303.690 where: short stacking energy: -136.428 Base-Backbone interact. energy: 1.269 local terms energy: -186.931645 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -465.362064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.362064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.551839 (E_RNA) where: Base-Base interactions energy: -280.796 where: short stacking energy: -121.145 Base-Backbone interact. energy: -0.069 local terms energy: -184.687028 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.190 (S_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: 202 Temperature: 1.300000 Total energy: -370.295260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.295260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.582401 (E_RNA) where: Base-Base interactions energy: -209.897 where: short stacking energy: -101.809 Base-Backbone interact. energy: -1.644 local terms energy: -159.041544 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -416.227592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.227592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.082703 (E_RNA) where: Base-Base interactions energy: -261.472 where: short stacking energy: -114.866 Base-Backbone interact. energy: -1.959 local terms energy: -153.652266 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -823.846407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.846407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.893837 (E_RNA) where: Base-Base interactions energy: -566.809 where: short stacking energy: -236.753 Base-Backbone interact. energy: 0.295 local terms energy: -257.380370 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -68.727 Dist. restrs. and SS energy: 0.047 (S_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: 203 Temperature: 0.950000 Total energy: -771.161286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.161286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.891402 (E_RNA) where: Base-Base interactions energy: -527.501 where: short stacking energy: -212.557 Base-Backbone interact. energy: -0.323 local terms energy: -244.067088 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -58.649 Dist. restrs. and SS energy: 0.730 (S_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: 203 Temperature: 1.000000 Total energy: -757.787372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.787372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.029359 (E_RNA) where: Base-Base interactions energy: -511.493 where: short stacking energy: -218.020 Base-Backbone interact. energy: 1.246 local terms energy: -247.782245 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -65.485 Dist. restrs. and SS energy: 0.242 (S_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: 203 Temperature: 1.050000 Total energy: -669.778458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.778458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.201551 (E_RNA) where: Base-Base interactions energy: -451.623 where: short stacking energy: -202.523 Base-Backbone interact. energy: -0.084 local terms energy: -218.494271 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -53.323 Dist. restrs. and SS energy: 0.423 (S_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: -631.581635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.581635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.335960 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -175.544 Base-Backbone interact. energy: -1.097 local terms energy: -207.646512 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.754 (S_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: 203 Temperature: 1.150000 Total energy: -616.776039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.776039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.941665 (E_RNA) where: Base-Base interactions energy: -406.001 where: short stacking energy: -187.962 Base-Backbone interact. energy: -0.791 local terms energy: -211.150406 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -513.484812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.484812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.199069 (E_RNA) where: Base-Base interactions energy: -319.938 where: short stacking energy: -148.298 Base-Backbone interact. energy: 0.687 local terms energy: -194.948407 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -379.320504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.320504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.641824 (E_RNA) where: Base-Base interactions energy: -224.404 where: short stacking energy: -112.737 Base-Backbone interact. energy: -0.916 local terms energy: -154.321795 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -7.544 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -399.300162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.300162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.892046 (E_RNA) where: Base-Base interactions energy: -241.488 where: short stacking energy: -115.928 Base-Backbone interact. energy: 0.622 local terms energy: -159.026183 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -418.899977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.899977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.169980 (E_RNA) where: Base-Base interactions energy: -263.484 where: short stacking energy: -108.781 Base-Backbone interact. energy: -0.542 local terms energy: -155.143319 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -16.359 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -815.399065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.399065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.591407 (E_RNA) where: Base-Base interactions energy: -560.983 where: short stacking energy: -226.415 Base-Backbone interact. energy: -0.652 local terms energy: -254.956967 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -64.644 Dist. restrs. and SS energy: 1.192 (S_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: 204 Temperature: 0.950000 Total energy: -762.891695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.891695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.462848 (E_RNA) where: Base-Base interactions energy: -519.601 where: short stacking energy: -209.387 Base-Backbone interact. energy: -1.745 local terms energy: -242.116312 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -59.839 Dist. restrs. and SS energy: 0.571 (S_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: 204 Temperature: 1.000000 Total energy: -743.215138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.215138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.233264 (E_RNA) where: Base-Base interactions energy: -495.964 where: short stacking energy: -201.268 Base-Backbone interact. energy: -1.032 local terms energy: -246.236577 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -61.331 Dist. restrs. and SS energy: 0.018 (S_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: 204 Temperature: 1.050000 Total energy: -663.368630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.368630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.187729 (E_RNA) where: Base-Base interactions energy: -434.202 where: short stacking energy: -203.668 Base-Backbone interact. energy: 0.402 local terms energy: -230.387484 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -57.663 Dist. restrs. and SS energy: 0.819 (S_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: 204 Temperature: 1.100000 Total energy: -636.123212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.123212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.760193 (E_RNA) where: Base-Base interactions energy: -414.252 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.245 local terms energy: -222.262668 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. 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: -601.210149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.210149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.182172 (E_RNA) where: Base-Base interactions energy: -394.535 where: short stacking energy: -151.445 Base-Backbone interact. energy: -0.634 local terms energy: -208.012947 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -513.863073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.863073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.087559 (E_RNA) where: Base-Base interactions energy: -331.218 where: short stacking energy: -129.806 Base-Backbone interact. energy: -1.366 local terms energy: -181.503094 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -371.372857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.372857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.846434 (E_RNA) where: Base-Base interactions energy: -206.692 where: short stacking energy: -91.697 Base-Backbone interact. energy: 0.557 local terms energy: -165.710816 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -441.776713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.776713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.388723 (E_RNA) where: Base-Base interactions energy: -288.230 where: short stacking energy: -136.145 Base-Backbone interact. energy: -0.827 local terms energy: -153.332254 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -383.640642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.640642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.353979 (E_RNA) where: Base-Base interactions energy: -234.437 where: short stacking energy: -97.253 Base-Backbone interact. energy: -0.472 local terms energy: -149.445104 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -822.129965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.129965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.721723 (E_RNA) where: Base-Base interactions energy: -562.117 where: short stacking energy: -236.855 Base-Backbone interact. energy: -0.323 local terms energy: -260.281517 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -62.890 Dist. restrs. and SS energy: 0.592 (S_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: 205 Temperature: 0.950000 Total energy: -762.688863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.688863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.744867 (E_RNA) where: Base-Base interactions energy: -528.198 where: short stacking energy: -208.884 Base-Backbone interact. energy: -1.774 local terms energy: -233.772595 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -58.012 Dist. restrs. and SS energy: 1.056 (S_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: 205 Temperature: 1.000000 Total energy: -710.959441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.959441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.081143 (E_RNA) where: Base-Base interactions energy: -482.070 where: short stacking energy: -199.925 Base-Backbone interact. energy: -1.460 local terms energy: -227.550744 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -59.784 Dist. restrs. and SS energy: 0.122 (S_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: 205 Temperature: 1.050000 Total energy: -642.183302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.183302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.221834 (E_RNA) where: Base-Base interactions energy: -419.649 where: short stacking energy: -177.407 Base-Backbone interact. energy: -0.622 local terms energy: -221.950656 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -650.829179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.829179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.317837 (E_RNA) where: Base-Base interactions energy: -450.046 where: short stacking energy: -189.079 Base-Backbone interact. energy: 0.928 local terms energy: -202.200058 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. 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: -587.880849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.880849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.448485 (E_RNA) where: Base-Base interactions energy: -394.520 where: short stacking energy: -161.805 Base-Backbone interact. energy: 0.650 local terms energy: -194.579269 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -519.774208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.774208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.953854 (E_RNA) where: Base-Base interactions energy: -330.920 where: short stacking energy: -136.631 Base-Backbone interact. energy: -0.053 local terms energy: -189.981375 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -461.506667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.506667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.591522 (E_RNA) where: Base-Base interactions energy: -287.215 where: short stacking energy: -141.167 Base-Backbone interact. energy: 6.843 local terms energy: -181.219516 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.085 (S_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: -358.858751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.858751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.806420 (E_RNA) where: Base-Base interactions energy: -194.776 where: short stacking energy: -87.591 Base-Backbone interact. energy: -0.200 local terms energy: -164.831034 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -19.020 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -376.405166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.405166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.646651 (E_RNA) where: Base-Base interactions energy: -198.398 where: short stacking energy: -82.693 Base-Backbone interact. energy: -1.342 local terms energy: -176.906904 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -821.916370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.916370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.008842 (E_RNA) where: Base-Base interactions energy: -567.775 where: short stacking energy: -232.034 Base-Backbone interact. energy: -1.207 local terms energy: -253.027064 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -60.569 Dist. restrs. and SS energy: 0.092 (S_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: 206 Temperature: 0.950000 Total energy: -764.430884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.430884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.196776 (E_RNA) where: Base-Base interactions energy: -518.965 where: short stacking energy: -194.080 Base-Backbone interact. energy: -3.189 local terms energy: -243.041890 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.766 (S_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: 206 Temperature: 1.000000 Total energy: -725.570889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.570889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.093181 (E_RNA) where: Base-Base interactions energy: -490.329 where: short stacking energy: -204.167 Base-Backbone interact. energy: 0.697 local terms energy: -236.461060 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -55.171 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -642.781892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.781892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.697511 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -176.879 Base-Backbone interact. energy: -0.663 local terms energy: -225.685313 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.916 (S_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: 206 Temperature: 1.100000 Total energy: -608.189813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.189813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.605224 (E_RNA) where: Base-Base interactions energy: -381.324 where: short stacking energy: -166.000 Base-Backbone interact. energy: -1.200 local terms energy: -226.081449 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.415 (S_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: 206 Temperature: 1.150000 Total energy: -624.279879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.279879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.630264 (E_RNA) where: Base-Base interactions energy: -411.944 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.924 local terms energy: -211.762912 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -502.580614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.580614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.790353 (E_RNA) where: Base-Base interactions energy: -313.021 where: short stacking energy: -137.668 Base-Backbone interact. energy: 1.779 local terms energy: -191.547563 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -436.853579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.853579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.670682 (E_RNA) where: Base-Base interactions energy: -262.865 where: short stacking energy: -119.284 Base-Backbone interact. energy: -1.317 local terms energy: -173.488321 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -20.209 Dist. restrs. and SS energy: 0.817 (S_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: 206 Temperature: 1.300000 Total energy: -387.423328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.423328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.789670 (E_RNA) where: Base-Base interactions energy: -195.735 where: short stacking energy: -100.126 Base-Backbone interact. energy: -1.544 local terms energy: -190.510615 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -337.332101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.332101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.641281 (E_RNA) where: Base-Base interactions energy: -189.722 where: short stacking energy: -86.117 Base-Backbone interact. energy: 3.130 local terms energy: -152.049739 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -6.103 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -829.249633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.249633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.249633 (E_RNA) where: Base-Base interactions energy: -570.461 where: short stacking energy: -239.597 Base-Backbone interact. energy: -2.078 local terms energy: -256.710545 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -70.138 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -761.334728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.334728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.991401 (E_RNA) where: Base-Base interactions energy: -528.055 where: short stacking energy: -216.492 Base-Backbone interact. energy: -0.820 local terms energy: -233.116243 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -61.252 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -731.067478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.067478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.422510 (E_RNA) where: Base-Base interactions energy: -508.227 where: short stacking energy: -221.465 Base-Backbone interact. energy: -0.445 local terms energy: -222.750632 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -59.417 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -638.926092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.926092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.447847 (E_RNA) where: Base-Base interactions energy: -409.201 where: short stacking energy: -177.047 Base-Backbone interact. energy: -2.582 local terms energy: -227.665303 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.522 (S_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: 207 Temperature: 1.100000 Total energy: -628.011398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.011398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.022485 (E_RNA) where: Base-Base interactions energy: -413.667 where: short stacking energy: -167.596 Base-Backbone interact. energy: 1.885 local terms energy: -216.239725 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.011 (S_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: 207 Temperature: 1.150000 Total energy: -636.788319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.788319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.270831 (E_RNA) where: Base-Base interactions energy: -418.302 where: short stacking energy: -177.033 Base-Backbone interact. energy: -0.556 local terms energy: -218.412858 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -494.734173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.734173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.995022 (E_RNA) where: Base-Base interactions energy: -294.717 where: short stacking energy: -132.880 Base-Backbone interact. energy: -2.321 local terms energy: -197.957640 where: bonds (distance) C4'-P energy: -54.629 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -440.240686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.240686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.812135 (E_RNA) where: Base-Base interactions energy: -260.501 where: short stacking energy: -113.005 Base-Backbone interact. energy: 0.202 local terms energy: -180.512808 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 0.571 (S_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: 207 Temperature: 1.300000 Total energy: -388.218836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.218836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.369651 (E_RNA) where: Base-Base interactions energy: -221.346 where: short stacking energy: -119.766 Base-Backbone interact. energy: -0.415 local terms energy: -166.608326 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -349.573991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.573991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.940967 (E_RNA) where: Base-Base interactions energy: -195.147 where: short stacking energy: -98.321 Base-Backbone interact. energy: -1.095 local terms energy: -153.699243 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 0.367 (S_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: 208 Temperature: 0.900000 Total energy: -817.686441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.686441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.390946 (E_RNA) where: Base-Base interactions energy: -550.166 where: short stacking energy: -219.455 Base-Backbone interact. energy: -1.475 local terms energy: -266.750111 where: bonds (distance) C4'-P energy: -55.542 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -66.933 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -813.232857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.232857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.033582 (E_RNA) where: Base-Base interactions energy: -554.405 where: short stacking energy: -237.767 Base-Backbone interact. energy: -0.614 local terms energy: -259.014110 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -66.328 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -710.453992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.453992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.037466 (E_RNA) where: Base-Base interactions energy: -475.471 where: short stacking energy: -201.117 Base-Backbone interact. energy: -1.683 local terms energy: -233.883864 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -54.027 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -638.695361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.695361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.487908 (E_RNA) where: Base-Base interactions energy: -422.607 where: short stacking energy: -189.881 Base-Backbone interact. energy: -0.876 local terms energy: -216.004426 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.793 (S_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: 208 Temperature: 1.100000 Total energy: -645.315463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.315463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.616785 (E_RNA) where: Base-Base interactions energy: -420.677 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.223 local terms energy: -224.716838 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. 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: -573.393877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.393877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.356568 (E_RNA) where: Base-Base interactions energy: -378.827 where: short stacking energy: -156.214 Base-Backbone interact. energy: 0.043 local terms energy: -195.572054 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -480.193504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.193504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.635929 (E_RNA) where: Base-Base interactions energy: -296.523 where: short stacking energy: -132.327 Base-Backbone interact. energy: -0.775 local terms energy: -183.337771 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -434.193721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.193721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.549354 (E_RNA) where: Base-Base interactions energy: -265.502 where: short stacking energy: -120.653 Base-Backbone interact. energy: 0.893 local terms energy: -170.940288 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 1.356 (S_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: -396.166938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.166938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.917083 (E_RNA) where: Base-Base interactions energy: -239.262 where: short stacking energy: -113.434 Base-Backbone interact. energy: 0.421 local terms energy: -160.075848 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -348.999408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.999408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.645594 (E_RNA) where: Base-Base interactions energy: -198.420 where: short stacking energy: -95.053 Base-Backbone interact. energy: 2.399 local terms energy: -153.623923 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.646 (S_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: 209 Temperature: 0.900000 Total energy: -790.698403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.698403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.134387 (E_RNA) where: Base-Base interactions energy: -539.362 where: short stacking energy: -228.934 Base-Backbone interact. energy: -1.420 local terms energy: -250.351955 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -62.463 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -807.826010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.826010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.955232 (E_RNA) where: Base-Base interactions energy: -558.712 where: short stacking energy: -228.007 Base-Backbone interact. energy: -1.135 local terms energy: -248.108114 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -63.346 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -719.127288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.127288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.209002 (E_RNA) where: Base-Base interactions energy: -479.773 where: short stacking energy: -203.297 Base-Backbone interact. energy: -3.080 local terms energy: -236.355870 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -59.915 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -654.930052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.930052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.176786 (E_RNA) where: Base-Base interactions energy: -431.442 where: short stacking energy: -182.624 Base-Backbone interact. energy: -1.228 local terms energy: -222.506634 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.247 (S_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: 209 Temperature: 1.100000 Total energy: -628.553866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.553866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.700518 (E_RNA) where: Base-Base interactions energy: -417.626 where: short stacking energy: -189.939 Base-Backbone interact. energy: 0.662 local terms energy: -211.737036 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -55.246 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. 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: -573.846504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.846504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.104715 (E_RNA) where: Base-Base interactions energy: -365.790 where: short stacking energy: -152.253 Base-Backbone interact. energy: -0.316 local terms energy: -207.997838 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -461.260411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.260411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.716435 (E_RNA) where: Base-Base interactions energy: -274.824 where: short stacking energy: -127.357 Base-Backbone interact. energy: 1.762 local terms energy: -188.653728 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -470.262475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.262475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.589180 (E_RNA) where: Base-Base interactions energy: -289.503 where: short stacking energy: -135.102 Base-Backbone interact. energy: -1.575 local terms energy: -179.511309 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.327 (S_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: -376.962071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.962071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.429971 (E_RNA) where: Base-Base interactions energy: -209.513 where: short stacking energy: -100.030 Base-Backbone interact. energy: 0.550 local terms energy: -168.466729 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -363.128430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.128430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.435593 (E_RNA) where: Base-Base interactions energy: -215.117 where: short stacking energy: -92.689 Base-Backbone interact. energy: 0.719 local terms energy: -149.037268 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 0.307 (S_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: 210 Temperature: 0.900000 Total energy: -805.476760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.476760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.341247 (E_RNA) where: Base-Base interactions energy: -553.836 where: short stacking energy: -219.357 Base-Backbone interact. energy: -0.843 local terms energy: -251.662856 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -42.926 tors. eta vs tors. theta energy: -62.420 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -786.083624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.083624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.623047 (E_RNA) where: Base-Base interactions energy: -553.417 where: short stacking energy: -228.978 Base-Backbone interact. energy: -0.796 local terms energy: -232.409944 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -61.357 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -722.468917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.468917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.768976 (E_RNA) where: Base-Base interactions energy: -493.424 where: short stacking energy: -196.815 Base-Backbone interact. energy: 0.451 local terms energy: -229.795641 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -55.749 Dist. restrs. and SS energy: 0.300 (S_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: 210 Temperature: 1.050000 Total energy: -653.462006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.462006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.708377 (E_RNA) where: Base-Base interactions energy: -436.254 where: short stacking energy: -181.058 Base-Backbone interact. energy: 3.993 local terms energy: -221.448058 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -576.839829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.839829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.468812 (E_RNA) where: Base-Base interactions energy: -357.206 where: short stacking energy: -164.033 Base-Backbone interact. energy: 0.773 local terms energy: -221.035912 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.629 (S_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: 210 Temperature: 1.150000 Total energy: -606.981061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.981061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.101602 (E_RNA) where: Base-Base interactions energy: -417.321 where: short stacking energy: -179.834 Base-Backbone interact. energy: 0.648 local terms energy: -190.428632 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. 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: -551.840680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.840680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.291848 (E_RNA) where: Base-Base interactions energy: -377.187 where: short stacking energy: -142.523 Base-Backbone interact. energy: 1.678 local terms energy: -176.782914 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. 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: -471.533491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.533491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.148757 (E_RNA) where: Base-Base interactions energy: -289.882 where: short stacking energy: -134.512 Base-Backbone interact. energy: -0.861 local terms energy: -181.405901 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 0.615 (S_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: -379.631005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.631005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.333545 (E_RNA) where: Base-Base interactions energy: -203.038 where: short stacking energy: -91.695 Base-Backbone interact. energy: -1.306 local terms energy: -175.989648 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -328.245663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.245663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.791634 (E_RNA) where: Base-Base interactions energy: -182.304 where: short stacking energy: -88.848 Base-Backbone interact. energy: 1.466 local terms energy: -147.954111 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.546 (S_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: 211 Temperature: 0.900000 Total energy: -789.978513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.978513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.425147 (E_RNA) where: Base-Base interactions energy: -555.544 where: short stacking energy: -208.416 Base-Backbone interact. energy: -3.531 local terms energy: -231.350487 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -59.261 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -806.654593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.654593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.599797 (E_RNA) where: Base-Base interactions energy: -567.604 where: short stacking energy: -231.982 Base-Backbone interact. energy: -0.442 local terms energy: -239.553300 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -64.583 Dist. restrs. and SS energy: 0.945 (S_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: 211 Temperature: 1.000000 Total energy: -712.510239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.510239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.585117 (E_RNA) where: Base-Base interactions energy: -479.948 where: short stacking energy: -201.841 Base-Backbone interact. energy: -0.418 local terms energy: -232.218857 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -54.759 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -666.610554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.610554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.340654 (E_RNA) where: Base-Base interactions energy: -451.971 where: short stacking energy: -211.060 Base-Backbone interact. energy: -1.058 local terms energy: -214.312424 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -53.146 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -574.904966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.904966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.431358 (E_RNA) where: Base-Base interactions energy: -369.677 where: short stacking energy: -164.108 Base-Backbone interact. energy: -1.477 local terms energy: -204.277430 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.526 (S_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: 211 Temperature: 1.150000 Total energy: -605.136114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.136114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.407410 (E_RNA) where: Base-Base interactions energy: -380.651 where: short stacking energy: -169.953 Base-Backbone interact. energy: -1.431 local terms energy: -223.325649 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. 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: -559.730124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.730124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.244291 (E_RNA) where: Base-Base interactions energy: -360.520 where: short stacking energy: -142.090 Base-Backbone interact. energy: 0.812 local terms energy: -200.536433 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. 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: -452.835856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.835856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.278376 (E_RNA) where: Base-Base interactions energy: -274.502 where: short stacking energy: -110.378 Base-Backbone interact. energy: 0.319 local terms energy: -179.095533 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 0.443 (S_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: -381.660526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.660526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.197805 (E_RNA) where: Base-Base interactions energy: -221.599 where: short stacking energy: -105.441 Base-Backbone interact. energy: -0.688 local terms energy: -159.910564 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -15.060 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -325.314264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.314264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.359844 (E_RNA) where: Base-Base interactions energy: -188.765 where: short stacking energy: -85.921 Base-Backbone interact. energy: -0.634 local terms energy: -135.961091 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -10.974 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -826.549451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.549451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.037142 (E_RNA) where: Base-Base interactions energy: -567.112 where: short stacking energy: -235.127 Base-Backbone interact. energy: 3.171 local terms energy: -263.096550 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -54.761 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -69.712 Dist. restrs. and SS energy: 0.488 (S_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: 212 Temperature: 0.950000 Total energy: -772.951715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.951715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.476224 (E_RNA) where: Base-Base interactions energy: -535.530 where: short stacking energy: -196.532 Base-Backbone interact. energy: -1.324 local terms energy: -236.622791 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.525 (S_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: 212 Temperature: 1.000000 Total energy: -707.500601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.500601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.859832 (E_RNA) where: Base-Base interactions energy: -473.224 where: short stacking energy: -201.766 Base-Backbone interact. energy: 0.217 local terms energy: -234.852595 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -60.787 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -644.539701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.539701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.026114 (E_RNA) where: Base-Base interactions energy: -434.223 where: short stacking energy: -180.532 Base-Backbone interact. energy: 0.792 local terms energy: -211.595548 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.486 (S_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: -601.225888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.225888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.806435 (E_RNA) where: Base-Base interactions energy: -383.868 where: short stacking energy: -176.125 Base-Backbone interact. energy: -2.520 local terms energy: -215.419237 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.581 (S_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: 212 Temperature: 1.150000 Total energy: -605.338939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.338939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.588101 (E_RNA) where: Base-Base interactions energy: -385.187 where: short stacking energy: -166.919 Base-Backbone interact. energy: -1.735 local terms energy: -218.666759 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. 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: -558.086713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.086713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.263835 (E_RNA) where: Base-Base interactions energy: -353.449 where: short stacking energy: -150.306 Base-Backbone interact. energy: -1.697 local terms energy: -203.116945 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. 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: -460.105103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.105103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.443390 (E_RNA) where: Base-Base interactions energy: -302.787 where: short stacking energy: -151.407 Base-Backbone interact. energy: -0.710 local terms energy: -157.946657 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 1.338 (S_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: -362.420213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.420213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.678916 (E_RNA) where: Base-Base interactions energy: -200.275 where: short stacking energy: -89.019 Base-Backbone interact. energy: -2.095 local terms energy: -161.309734 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -13.602 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -377.544580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.544580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.084713 (E_RNA) where: Base-Base interactions energy: -222.060 where: short stacking energy: -107.968 Base-Backbone interact. energy: -0.980 local terms energy: -155.045553 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -807.118921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.118921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.657006 (E_RNA) where: Base-Base interactions energy: -559.022 where: short stacking energy: -243.842 Base-Backbone interact. energy: -1.828 local terms energy: -246.807285 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -69.698 Dist. restrs. and SS energy: 0.538 (S_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: 213 Temperature: 0.950000 Total energy: -764.949107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.949107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.798573 (E_RNA) where: Base-Base interactions energy: -524.322 where: short stacking energy: -200.612 Base-Backbone interact. energy: -1.195 local terms energy: -240.281003 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -56.343 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -725.371810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.371810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.493053 (E_RNA) where: Base-Base interactions energy: -488.477 where: short stacking energy: -199.526 Base-Backbone interact. energy: -0.888 local terms energy: -236.128338 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -55.596 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -672.513655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.513655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.322153 (E_RNA) where: Base-Base interactions energy: -437.883 where: short stacking energy: -183.939 Base-Backbone interact. energy: -1.773 local terms energy: -233.666768 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.808 (S_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: -562.389883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.389883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.880665 (E_RNA) where: Base-Base interactions energy: -354.383 where: short stacking energy: -154.365 Base-Backbone interact. energy: -1.934 local terms energy: -206.563800 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 0.491 (S_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: 213 Temperature: 1.150000 Total energy: -587.451968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.451968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.941463 (E_RNA) where: Base-Base interactions energy: -390.893 where: short stacking energy: -165.336 Base-Backbone interact. energy: 0.444 local terms energy: -197.492176 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. 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: -565.728758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.728758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.332643 (E_RNA) where: Base-Base interactions energy: -372.674 where: short stacking energy: -162.007 Base-Backbone interact. energy: -2.967 local terms energy: -190.691844 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. 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: -418.814540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.814540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.983912 (E_RNA) where: Base-Base interactions energy: -232.394 where: short stacking energy: -104.284 Base-Backbone interact. energy: -0.653 local terms energy: -185.936694 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.169 (S_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: -377.156195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.156195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.505577 (E_RNA) where: Base-Base interactions energy: -213.121 where: short stacking energy: -97.267 Base-Backbone interact. energy: 0.447 local terms energy: -164.831447 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -351.307717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.307717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.672159 (E_RNA) where: Base-Base interactions energy: -196.514 where: short stacking energy: -105.120 Base-Backbone interact. energy: 1.886 local terms energy: -161.044822 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 4.364 (S_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: 214 Temperature: 0.900000 Total energy: -793.316212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.316212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.186748 (E_RNA) where: Base-Base interactions energy: -549.821 where: short stacking energy: -206.075 Base-Backbone interact. energy: -0.287 local terms energy: -244.078732 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -56.291 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -810.339200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.339200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.405347 (E_RNA) where: Base-Base interactions energy: -550.888 where: short stacking energy: -233.753 Base-Backbone interact. energy: -2.026 local terms energy: -257.491391 where: bonds (distance) C4'-P energy: -55.885 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -68.395 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -722.787721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.787721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.108483 (E_RNA) where: Base-Base interactions energy: -500.780 where: short stacking energy: -197.810 Base-Backbone interact. energy: 0.109 local terms energy: -222.437212 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -55.589 Dist. restrs. and SS energy: 0.321 (S_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: -684.631352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.631352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.270615 (E_RNA) where: Base-Base interactions energy: -452.617 where: short stacking energy: -208.504 Base-Backbone interact. energy: 5.100 local terms energy: -237.753581 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -64.886 Dist. restrs. and SS energy: 0.639 (S_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: 214 Temperature: 1.100000 Total energy: -610.153248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.153248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.739663 (E_RNA) where: Base-Base interactions energy: -409.300 where: short stacking energy: -179.130 Base-Backbone interact. energy: -1.152 local terms energy: -200.288345 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. 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: -550.969336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.969336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.621488 (E_RNA) where: Base-Base interactions energy: -350.123 where: short stacking energy: -155.637 Base-Backbone interact. energy: -1.549 local terms energy: -199.949169 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. 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: -554.221026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.221026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.937104 (E_RNA) where: Base-Base interactions energy: -348.777 where: short stacking energy: -156.308 Base-Backbone interact. energy: -1.281 local terms energy: -204.879370 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. 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: -392.278407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.278407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.956803 (E_RNA) where: Base-Base interactions energy: -220.969 where: short stacking energy: -101.046 Base-Backbone interact. energy: -0.721 local terms energy: -171.267631 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -373.711418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.711418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.116481 (E_RNA) where: Base-Base interactions energy: -216.348 where: short stacking energy: -110.081 Base-Backbone interact. energy: -1.682 local terms energy: -156.086525 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -15.697 Dist. restrs. and SS energy: 0.405 (S_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: -338.209935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.209935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.361881 (E_RNA) where: Base-Base interactions energy: -207.298 where: short stacking energy: -90.710 Base-Backbone interact. energy: 0.454 local terms energy: -131.518023 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -5.001 Dist. restrs. and SS energy: 0.152 (S_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: 215 Temperature: 0.900000 Total energy: -791.666241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.666241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.116601 (E_RNA) where: Base-Base interactions energy: -546.545 where: short stacking energy: -221.828 Base-Backbone interact. energy: -2.239 local terms energy: -243.332162 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -58.909 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -803.781396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.781396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.979215 (E_RNA) where: Base-Base interactions energy: -557.415 where: short stacking energy: -233.491 Base-Backbone interact. energy: -1.591 local terms energy: -244.973170 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -64.786 Dist. restrs. and SS energy: 0.198 (S_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: 215 Temperature: 1.000000 Total energy: -701.657737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.657737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.437392 (E_RNA) where: Base-Base interactions energy: -473.062 where: short stacking energy: -184.859 Base-Backbone interact. energy: -1.410 local terms energy: -227.965985 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.780 (S_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: -678.682297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.682297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.261606 (E_RNA) where: Base-Base interactions energy: -454.772 where: short stacking energy: -191.922 Base-Backbone interact. energy: -2.047 local terms energy: -222.442571 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.579 (S_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: 215 Temperature: 1.100000 Total energy: -595.177466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.177466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.803202 (E_RNA) where: Base-Base interactions energy: -384.128 where: short stacking energy: -168.578 Base-Backbone interact. energy: -3.463 local terms energy: -208.212307 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.626 (S_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: 215 Temperature: 1.150000 Total energy: -572.812046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.812046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.503625 (E_RNA) where: Base-Base interactions energy: -362.159 where: short stacking energy: -151.235 Base-Backbone interact. energy: -0.225 local terms energy: -211.119176 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -540.660848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.660848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.869612 (E_RNA) where: Base-Base interactions energy: -351.062 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.581 local terms energy: -190.226625 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. 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: -441.106741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.106741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.273395 (E_RNA) where: Base-Base interactions energy: -260.057 where: short stacking energy: -114.723 Base-Backbone interact. energy: -2.110 local terms energy: -179.105828 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -339.131199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.131199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.465822 (E_RNA) where: Base-Base interactions energy: -190.594 where: short stacking energy: -88.365 Base-Backbone interact. energy: 0.948 local terms energy: -151.819301 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 2.335 (S_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: -348.425184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.425184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.555117 (E_RNA) where: Base-Base interactions energy: -195.865 where: short stacking energy: -94.934 Base-Backbone interact. energy: -0.571 local terms energy: -152.118235 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -17.048 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. 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: -817.113657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.113657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.175849 (E_RNA) where: Base-Base interactions energy: -574.719 where: short stacking energy: -237.692 Base-Backbone interact. energy: -0.994 local terms energy: -241.463609 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -63.784 Dist. restrs. and SS energy: 0.062 (S_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: 216 Temperature: 0.950000 Total energy: -766.509174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.509174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.611362 (E_RNA) where: Base-Base interactions energy: -529.625 where: short stacking energy: -211.010 Base-Backbone interact. energy: -1.506 local terms energy: -235.480611 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -63.406 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. 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: -693.694813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.694813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.761723 (E_RNA) where: Base-Base interactions energy: -459.955 where: short stacking energy: -202.768 Base-Backbone interact. energy: 2.764 local terms energy: -237.570838 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -58.570 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -663.398510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.398510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.949283 (E_RNA) where: Base-Base interactions energy: -440.930 where: short stacking energy: -177.199 Base-Backbone interact. energy: -0.926 local terms energy: -222.093572 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 0.551 (S_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: 216 Temperature: 1.100000 Total energy: -590.368689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.368689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.707342 (E_RNA) where: Base-Base interactions energy: -383.631 where: short stacking energy: -174.542 Base-Backbone interact. energy: -1.240 local terms energy: -205.836202 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.339 (S_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: 216 Temperature: 1.150000 Total energy: -579.304512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.304512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.426091 (E_RNA) where: Base-Base interactions energy: -375.991 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.733 local terms energy: -202.702754 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -469.115237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.115237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.388512 (E_RNA) where: Base-Base interactions energy: -290.732 where: short stacking energy: -137.571 Base-Backbone interact. energy: 0.552 local terms energy: -179.208371 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -474.178419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.178419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.437182 (E_RNA) where: Base-Base interactions energy: -286.362 where: short stacking energy: -128.332 Base-Backbone interact. energy: 1.049 local terms energy: -189.123824 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: 0.259 (S_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: 216 Temperature: 1.300000 Total energy: -401.096489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.096489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.503215 (E_RNA) where: Base-Base interactions energy: -214.074 where: short stacking energy: -102.012 Base-Backbone interact. energy: -1.048 local terms energy: -186.380677 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -309.111395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.111395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.775615 (E_RNA) where: Base-Base interactions energy: -161.194 where: short stacking energy: -70.724 Base-Backbone interact. energy: -0.770 local terms energy: -148.811590 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -8.299 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. 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: -821.553925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.553925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.719385 (E_RNA) where: Base-Base interactions energy: -557.726 where: short stacking energy: -226.062 Base-Backbone interact. energy: -0.437 local terms energy: -263.556635 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -70.076 Dist. restrs. and SS energy: 0.165 (S_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: 217 Temperature: 0.950000 Total energy: -760.682612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.682612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.196433 (E_RNA) where: Base-Base interactions energy: -520.232 where: short stacking energy: -199.595 Base-Backbone interact. energy: -1.551 local terms energy: -239.413143 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -52.502 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -694.574871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.574871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.617745 (E_RNA) where: Base-Base interactions energy: -463.698 where: short stacking energy: -187.695 Base-Backbone interact. energy: -0.576 local terms energy: -231.344153 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -634.172071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.172071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.481240 (E_RNA) where: Base-Base interactions energy: -409.578 where: short stacking energy: -190.256 Base-Backbone interact. energy: 0.671 local terms energy: -225.574334 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -632.572860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.572860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.992227 (E_RNA) where: Base-Base interactions energy: -415.598 where: short stacking energy: -191.646 Base-Backbone interact. energy: -0.823 local terms energy: -216.570980 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.419 (S_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: 217 Temperature: 1.150000 Total energy: -605.194434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.194434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.626733 (E_RNA) where: Base-Base interactions energy: -395.797 where: short stacking energy: -175.586 Base-Backbone interact. energy: 2.219 local terms energy: -212.048602 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -483.280414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.280414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.041699 (E_RNA) where: Base-Base interactions energy: -295.472 where: short stacking energy: -139.158 Base-Backbone interact. energy: -0.986 local terms energy: -187.584259 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -473.220853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.220853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.135170 (E_RNA) where: Base-Base interactions energy: -290.909 where: short stacking energy: -127.378 Base-Backbone interact. energy: -1.710 local terms energy: -181.516548 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.914 (S_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: 217 Temperature: 1.300000 Total energy: -368.256906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.256906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.567130 (E_RNA) where: Base-Base interactions energy: -210.632 where: short stacking energy: -115.136 Base-Backbone interact. energy: 1.814 local terms energy: -159.749176 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -300.620714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.620714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.306622 (E_RNA) where: Base-Base interactions energy: -151.707 where: short stacking energy: -75.179 Base-Backbone interact. energy: 2.077 local terms energy: -154.676127 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -0.462 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. 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: -821.675899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.675899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.092244 (E_RNA) where: Base-Base interactions energy: -573.030 where: short stacking energy: -229.774 Base-Backbone interact. energy: -1.694 local terms energy: -247.368414 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -62.989 Dist. restrs. and SS energy: 0.416 (S_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: 218 Temperature: 0.950000 Total energy: -783.044043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.044043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.951544 (E_RNA) where: Base-Base interactions energy: -562.921 where: short stacking energy: -210.420 Base-Backbone interact. energy: 0.811 local terms energy: -221.842407 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -53.720 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -699.296139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.296139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.129536 (E_RNA) where: Base-Base interactions energy: -464.960 where: short stacking energy: -201.949 Base-Backbone interact. energy: -0.188 local terms energy: -234.982217 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -57.144 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -661.138181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.138181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.730647 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -186.570 Base-Backbone interact. energy: -1.449 local terms energy: -230.322252 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.592 (S_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: 218 Temperature: 1.100000 Total energy: -603.129571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.129571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.185112 (E_RNA) where: Base-Base interactions energy: -396.825 where: short stacking energy: -182.715 Base-Backbone interact. energy: -0.053 local terms energy: -206.307831 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -535.587097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.587097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.714497 (E_RNA) where: Base-Base interactions energy: -350.827 where: short stacking energy: -153.716 Base-Backbone interact. energy: 1.089 local terms energy: -185.975840 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. 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: -478.365821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.365821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.866875 (E_RNA) where: Base-Base interactions energy: -296.466 where: short stacking energy: -136.573 Base-Backbone interact. energy: 0.091 local terms energy: -182.491309 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -453.812095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.812095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.382769 (E_RNA) where: Base-Base interactions energy: -273.571 where: short stacking energy: -133.755 Base-Backbone interact. energy: 0.306 local terms energy: -181.117827 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -342.150084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.150084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.924945 (E_RNA) where: Base-Base interactions energy: -201.558 where: short stacking energy: -109.737 Base-Backbone interact. energy: -0.174 local terms energy: -146.192774 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 5.775 (S_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: -321.602567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.602567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.281343 (E_RNA) where: Base-Base interactions energy: -176.648 where: short stacking energy: -86.415 Base-Backbone interact. energy: -0.792 local terms energy: -146.841402 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. 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: -834.298734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.298734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.697364 (E_RNA) where: Base-Base interactions energy: -568.990 where: short stacking energy: -234.665 Base-Backbone interact. energy: -2.060 local terms energy: -263.646800 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -66.898 Dist. restrs. and SS energy: 0.399 (S_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: 219 Temperature: 0.950000 Total energy: -789.026252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.026252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.463579 (E_RNA) where: Base-Base interactions energy: -541.424 where: short stacking energy: -224.282 Base-Backbone interact. energy: -1.190 local terms energy: -246.849910 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -62.645 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -687.943470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.943470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.068681 (E_RNA) where: Base-Base interactions energy: -450.167 where: short stacking energy: -188.513 Base-Backbone interact. energy: -0.314 local terms energy: -237.588086 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -53.551 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -647.678991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.678991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.082900 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -177.547 Base-Backbone interact. energy: -2.592 local terms energy: -216.259267 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.404 (S_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: 219 Temperature: 1.100000 Total energy: -612.158407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.158407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.242693 (E_RNA) where: Base-Base interactions energy: -401.430 where: short stacking energy: -179.359 Base-Backbone interact. energy: -0.166 local terms energy: -210.646965 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -530.562183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.562183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.961630 (E_RNA) where: Base-Base interactions energy: -335.589 where: short stacking energy: -149.435 Base-Backbone interact. energy: -1.239 local terms energy: -194.133459 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. 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: -493.337540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.337540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.884118 (E_RNA) where: Base-Base interactions energy: -310.231 where: short stacking energy: -148.261 Base-Backbone interact. energy: -0.430 local terms energy: -183.223106 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -438.911608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.911608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.408333 (E_RNA) where: Base-Base interactions energy: -259.307 where: short stacking energy: -123.507 Base-Backbone interact. energy: 2.258 local terms energy: -182.359048 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -439.432201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.432201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.628655 (E_RNA) where: Base-Base interactions energy: -260.163 where: short stacking energy: -122.448 Base-Backbone interact. energy: 2.580 local terms energy: -182.045495 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.196 (S_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: -386.962944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.962944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.761484 (E_RNA) where: Base-Base interactions energy: -223.825 where: short stacking energy: -112.617 Base-Backbone interact. energy: -0.451 local terms energy: -163.484804 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -820.269669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.269669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.741104 (E_RNA) where: Base-Base interactions energy: -571.377 where: short stacking energy: -257.221 Base-Backbone interact. energy: 2.573 local terms energy: -251.937258 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -65.695 Dist. restrs. and SS energy: 0.471 (S_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: 220 Temperature: 0.950000 Total energy: -781.022726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.022726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.801854 (E_RNA) where: Base-Base interactions energy: -535.340 where: short stacking energy: -220.246 Base-Backbone interact. energy: -0.890 local terms energy: -245.572306 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -42.042 tors. eta vs tors. theta energy: -61.192 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -689.415398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.415398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.821741 (E_RNA) where: Base-Base interactions energy: -476.022 where: short stacking energy: -203.696 Base-Backbone interact. energy: -0.173 local terms energy: -213.626929 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -633.697270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.697270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.914013 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -164.240 Base-Backbone interact. energy: 0.519 local terms energy: -209.416146 where: bonds (distance) C4'-P energy: -55.452 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.217 (S_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: 220 Temperature: 1.100000 Total energy: -608.309889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.309889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.411133 (E_RNA) where: Base-Base interactions energy: -395.721 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.659 local terms energy: -212.030626 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -565.154945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.154945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.461764 (E_RNA) where: Base-Base interactions energy: -366.914 where: short stacking energy: -172.890 Base-Backbone interact. energy: -1.051 local terms energy: -197.496513 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. 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: -498.729184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.816007 (E_RNA) where: Base-Base interactions energy: -299.686 where: short stacking energy: -135.719 Base-Backbone interact. energy: -1.740 local terms energy: -197.390271 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -396.725017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.725017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.123666 (E_RNA) where: Base-Base interactions energy: -234.577 where: short stacking energy: -93.077 Base-Backbone interact. energy: -0.624 local terms energy: -162.922800 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -465.277021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.277021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.791623 (E_RNA) where: Base-Base interactions energy: -297.114 where: short stacking energy: -123.080 Base-Backbone interact. energy: 3.393 local terms energy: -172.070515 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 0.515 (S_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: -341.571730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.571730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.125691 (E_RNA) where: Base-Base interactions energy: -176.818 where: short stacking energy: -86.807 Base-Backbone interact. energy: -0.241 local terms energy: -172.066488 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -817.019895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.019895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.140641 (E_RNA) where: Base-Base interactions energy: -556.975 where: short stacking energy: -229.700 Base-Backbone interact. energy: -1.123 local terms energy: -259.042839 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -68.912 Dist. restrs. and SS energy: 0.121 (S_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: 221 Temperature: 0.950000 Total energy: -769.553257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.553257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.721401 (E_RNA) where: Base-Base interactions energy: -527.923 where: short stacking energy: -206.468 Base-Backbone interact. energy: -1.458 local terms energy: -240.340345 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -57.211 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -716.441553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.441553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.949621 (E_RNA) where: Base-Base interactions energy: -486.385 where: short stacking energy: -201.645 Base-Backbone interact. energy: 2.480 local terms energy: -233.043991 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -56.941 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -626.280608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.280608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.681646 (E_RNA) where: Base-Base interactions energy: -413.981 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.556 local terms energy: -212.145200 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.401 (S_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: 221 Temperature: 1.100000 Total energy: -598.198337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.198337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.455196 (E_RNA) where: Base-Base interactions energy: -387.638 where: short stacking energy: -175.639 Base-Backbone interact. energy: -1.208 local terms energy: -211.609793 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -535.260140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.260140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.549893 (E_RNA) where: Base-Base interactions energy: -341.342 where: short stacking energy: -151.721 Base-Backbone interact. energy: -0.689 local terms energy: -193.519091 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. 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: -514.988975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.988975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.327915 (E_RNA) where: Base-Base interactions energy: -305.380 where: short stacking energy: -156.345 Base-Backbone interact. energy: -2.177 local terms energy: -207.771151 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -530.808259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.808259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.195490 (E_RNA) where: Base-Base interactions energy: -342.079 where: short stacking energy: -144.890 Base-Backbone interact. energy: 0.997 local terms energy: -190.113916 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 0.387 (S_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: 221 Temperature: 1.300000 Total energy: -409.325676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.325676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.312872 (E_RNA) where: Base-Base interactions energy: -263.155 where: short stacking energy: -118.123 Base-Backbone interact. energy: 1.402 local terms energy: -150.560131 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -12.523 Dist. restrs. and SS energy: 2.987 (S_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: -299.628887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.628887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.135617 (E_RNA) where: Base-Base interactions energy: -165.082 where: short stacking energy: -80.793 Base-Backbone interact. energy: -1.514 local terms energy: -137.539919 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -824.311155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.311155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.484698 (E_RNA) where: Base-Base interactions energy: -569.034 where: short stacking energy: -235.229 Base-Backbone interact. energy: 1.648 local terms energy: -257.098693 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -57.759 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -68.373 Dist. restrs. and SS energy: 0.174 (S_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: 222 Temperature: 0.950000 Total energy: -740.561489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.561489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.233645 (E_RNA) where: Base-Base interactions energy: -525.469 where: short stacking energy: -196.392 Base-Backbone interact. energy: -1.135 local terms energy: -214.629344 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -718.187184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.187184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.306329 (E_RNA) where: Base-Base interactions energy: -475.604 where: short stacking energy: -200.424 Base-Backbone interact. energy: -3.073 local terms energy: -239.628538 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -57.340 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -634.827541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.827541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.913957 (E_RNA) where: Base-Base interactions energy: -414.536 where: short stacking energy: -183.467 Base-Backbone interact. energy: -0.714 local terms energy: -220.664547 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 1.086 (S_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: 222 Temperature: 1.100000 Total energy: -622.795424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.795424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.286560 (E_RNA) where: Base-Base interactions energy: -417.550 where: short stacking energy: -175.885 Base-Backbone interact. energy: -1.053 local terms energy: -204.683965 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -530.571860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.571860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.115540 (E_RNA) where: Base-Base interactions energy: -347.680 where: short stacking energy: -147.977 Base-Backbone interact. energy: -1.959 local terms energy: -181.476890 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -524.098648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.098648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.402312 (E_RNA) where: Base-Base interactions energy: -338.136 where: short stacking energy: -149.210 Base-Backbone interact. energy: 0.523 local terms energy: -186.788718 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -495.034683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.034683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.606741 (E_RNA) where: Base-Base interactions energy: -330.881 where: short stacking energy: -125.469 Base-Backbone interact. energy: 0.441 local terms energy: -165.166997 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.572 (S_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: -369.075559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.075559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.721161 (E_RNA) where: Base-Base interactions energy: -211.496 where: short stacking energy: -105.646 Base-Backbone interact. energy: 0.787 local terms energy: -161.012307 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -11.117 Dist. restrs. and SS energy: 2.646 (S_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: 222 Temperature: 1.350000 Total energy: -425.952355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.952355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.091432 (E_RNA) where: Base-Base interactions energy: -260.920 where: short stacking energy: -105.046 Base-Backbone interact. energy: 0.153 local terms energy: -165.324179 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -817.139838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.139838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.306189 (E_RNA) where: Base-Base interactions energy: -543.655 where: short stacking energy: -228.095 Base-Backbone interact. energy: -1.901 local terms energy: -271.750171 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -57.232 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -68.353 Dist. restrs. and SS energy: 0.166 (S_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: 223 Temperature: 0.950000 Total energy: -753.142594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.142594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.427438 (E_RNA) where: Base-Base interactions energy: -498.818 where: short stacking energy: -208.763 Base-Backbone interact. energy: -2.557 local terms energy: -252.052450 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -62.322 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -721.022457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.022457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.822923 (E_RNA) where: Base-Base interactions energy: -498.181 where: short stacking energy: -189.862 Base-Backbone interact. energy: -1.892 local terms energy: -221.749989 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -669.208180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.208180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.225759 (E_RNA) where: Base-Base interactions energy: -454.629 where: short stacking energy: -204.519 Base-Backbone interact. energy: 0.263 local terms energy: -214.859683 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -53.594 Dist. restrs. and SS energy: 0.018 (S_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: 223 Temperature: 1.100000 Total energy: -598.712809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.712809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.470903 (E_RNA) where: Base-Base interactions energy: -377.801 where: short stacking energy: -154.635 Base-Backbone interact. energy: 1.769 local terms energy: -223.438408 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -547.273803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.273803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.637076 (E_RNA) where: Base-Base interactions energy: -344.138 where: short stacking energy: -155.720 Base-Backbone interact. energy: 1.516 local terms energy: -205.015764 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -548.148427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.148427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.508820 (E_RNA) where: Base-Base interactions energy: -340.246 where: short stacking energy: -147.071 Base-Backbone interact. energy: -1.251 local terms energy: -207.011610 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -480.475117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.475117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.556502 (E_RNA) where: Base-Base interactions energy: -294.404 where: short stacking energy: -119.103 Base-Backbone interact. energy: 0.882 local terms energy: -187.034437 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 0.081 (S_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: -381.605374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.605374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.199083 (E_RNA) where: Base-Base interactions energy: -215.129 where: short stacking energy: -101.788 Base-Backbone interact. energy: -1.046 local terms energy: -166.024235 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.594 (S_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: 223 Temperature: 1.350000 Total energy: -388.339577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.339577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.097732 (E_RNA) where: Base-Base interactions energy: -226.362 where: short stacking energy: -111.239 Base-Backbone interact. energy: 0.850 local terms energy: -164.585189 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -813.069242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.069242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.291265 (E_RNA) where: Base-Base interactions energy: -543.288 where: short stacking energy: -228.456 Base-Backbone interact. energy: 0.905 local terms energy: -270.908352 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -57.639 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -70.775 Dist. restrs. and SS energy: 0.222 (S_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: 224 Temperature: 0.950000 Total energy: -751.214178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.214178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.689256 (E_RNA) where: Base-Base interactions energy: -523.163 where: short stacking energy: -207.243 Base-Backbone interact. energy: -0.805 local terms energy: -227.720895 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -54.655 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -715.371296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.371296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.688157 (E_RNA) where: Base-Base interactions energy: -487.056 where: short stacking energy: -186.614 Base-Backbone interact. energy: -1.096 local terms energy: -227.535973 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -642.294612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.294612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.796896 (E_RNA) where: Base-Base interactions energy: -431.977 where: short stacking energy: -207.323 Base-Backbone interact. energy: -2.031 local terms energy: -208.788794 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 0.502 (S_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: 224 Temperature: 1.100000 Total energy: -604.001697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.001697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.294039 (E_RNA) where: Base-Base interactions energy: -394.062 where: short stacking energy: -170.285 Base-Backbone interact. energy: 1.178 local terms energy: -211.410372 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -575.549612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.549612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.648458 (E_RNA) where: Base-Base interactions energy: -379.866 where: short stacking energy: -166.937 Base-Backbone interact. energy: -1.350 local terms energy: -194.431846 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -568.853070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.853070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.043995 (E_RNA) where: Base-Base interactions energy: -358.405 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.840 local terms energy: -209.799375 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -451.486800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.486800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.740871 (E_RNA) where: Base-Base interactions energy: -273.282 where: short stacking energy: -117.758 Base-Backbone interact. energy: -1.144 local terms energy: -177.315390 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.254 (S_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: -370.797414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.797414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.559589 (E_RNA) where: Base-Base interactions energy: -213.477 where: short stacking energy: -110.480 Base-Backbone interact. energy: -1.769 local terms energy: -156.313520 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.762 (S_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: 224 Temperature: 1.350000 Total energy: -343.923385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.923385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.495241 (E_RNA) where: Base-Base interactions energy: -200.582 where: short stacking energy: -90.165 Base-Backbone interact. energy: 0.053 local terms energy: -143.966495 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -5.471 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -828.470692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.470692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.781781 (E_RNA) where: Base-Base interactions energy: -565.660 where: short stacking energy: -238.463 Base-Backbone interact. energy: -1.567 local terms energy: -261.554372 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -69.502 Dist. restrs. and SS energy: 0.311 (S_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: 225 Temperature: 0.950000 Total energy: -746.137180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.137180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.430708 (E_RNA) where: Base-Base interactions energy: -492.663 where: short stacking energy: -200.766 Base-Backbone interact. energy: 0.136 local terms energy: -253.903292 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -58.377 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -747.360024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.360024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.380806 (E_RNA) where: Base-Base interactions energy: -507.127 where: short stacking energy: -204.719 Base-Backbone interact. energy: -2.407 local terms energy: -238.846687 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -65.362 Dist. restrs. and SS energy: 1.021 (S_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: 225 Temperature: 1.050000 Total energy: -629.481874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.481874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.949503 (E_RNA) where: Base-Base interactions energy: -409.413 where: short stacking energy: -179.608 Base-Backbone interact. energy: -0.169 local terms energy: -220.367628 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.468 (S_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: 225 Temperature: 1.100000 Total energy: -620.163855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.163855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.331077 (E_RNA) where: Base-Base interactions energy: -425.362 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.531 local terms energy: -194.437233 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -560.114181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.114181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.109365 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -159.753 Base-Backbone interact. energy: -3.218 local terms energy: -182.422517 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -504.177591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.177591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.516284 (E_RNA) where: Base-Base interactions energy: -318.644 where: short stacking energy: -132.382 Base-Backbone interact. energy: -1.230 local terms energy: -184.642274 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -463.098811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.098811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.224094 (E_RNA) where: Base-Base interactions energy: -280.850 where: short stacking energy: -114.052 Base-Backbone interact. energy: -0.897 local terms energy: -181.476809 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -22.727 Dist. restrs. and SS energy: 0.125 (S_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: 225 Temperature: 1.300000 Total energy: -401.484550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.484550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.614116 (E_RNA) where: Base-Base interactions energy: -234.435 where: short stacking energy: -83.210 Base-Backbone interact. energy: -1.248 local terms energy: -165.930631 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 0.130 (S_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: 225 Temperature: 1.350000 Total energy: -364.405473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.405473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.101080 (E_RNA) where: Base-Base interactions energy: -206.061 where: short stacking energy: -99.534 Base-Backbone interact. energy: 1.487 local terms energy: -160.526724 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -818.055132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.055132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.451731 (E_RNA) where: Base-Base interactions energy: -548.787 where: short stacking energy: -244.606 Base-Backbone interact. energy: -0.199 local terms energy: -269.465211 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -77.254 Dist. restrs. and SS energy: 0.397 (S_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: 226 Temperature: 0.950000 Total energy: -743.638793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.638793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.652353 (E_RNA) where: Base-Base interactions energy: -512.166 where: short stacking energy: -199.347 Base-Backbone interact. energy: 1.862 local terms energy: -233.348274 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. 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: -738.133406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.133406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.700985 (E_RNA) where: Base-Base interactions energy: -498.130 where: short stacking energy: -202.351 Base-Backbone interact. energy: 0.915 local terms energy: -241.485639 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -60.056 Dist. restrs. and SS energy: 0.568 (S_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: -629.205883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.205883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.562437 (E_RNA) where: Base-Base interactions energy: -413.922 where: short stacking energy: -167.856 Base-Backbone interact. energy: 1.172 local terms energy: -216.812167 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.357 (S_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: 226 Temperature: 1.100000 Total energy: -627.992098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.992098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.406177 (E_RNA) where: Base-Base interactions energy: -415.627 where: short stacking energy: -175.122 Base-Backbone interact. energy: -2.167 local terms energy: -210.612543 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -546.177813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.177813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.437097 (E_RNA) where: Base-Base interactions energy: -348.691 where: short stacking energy: -155.597 Base-Backbone interact. energy: -1.858 local terms energy: -195.889001 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -510.485588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.485588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.945628 (E_RNA) where: Base-Base interactions energy: -305.903 where: short stacking energy: -133.053 Base-Backbone interact. energy: -1.613 local terms energy: -203.430122 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -503.475463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.475463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.106649 (E_RNA) where: Base-Base interactions energy: -310.266 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.165 local terms energy: -194.675368 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 1.631 (S_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: 226 Temperature: 1.300000 Total energy: -350.461085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.461085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.656807 (E_RNA) where: Base-Base interactions energy: -198.198 where: short stacking energy: -85.948 Base-Backbone interact. energy: 5.474 local terms energy: -157.932502 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.196 (S_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: 226 Temperature: 1.350000 Total energy: -348.234755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.234755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.234755 (E_RNA) where: Base-Base interactions energy: -207.595 where: short stacking energy: -91.566 Base-Backbone interact. energy: -1.553 local terms energy: -139.086824 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -9.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -813.289963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.289963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.559726 (E_RNA) where: Base-Base interactions energy: -559.329 where: short stacking energy: -227.018 Base-Backbone interact. energy: -1.273 local terms energy: -252.958139 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -68.784 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -757.630645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.630645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.385910 (E_RNA) where: Base-Base interactions energy: -501.034 where: short stacking energy: -210.662 Base-Backbone interact. energy: -1.292 local terms energy: -256.060324 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -53.946 flat angles C4'-P-C4' energy: -56.765 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -63.836 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -730.675944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.675944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.334046 (E_RNA) where: Base-Base interactions energy: -504.732 where: short stacking energy: -199.207 Base-Backbone interact. energy: 0.984 local terms energy: -227.585843 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -55.657 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -638.709366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.709366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.727816 (E_RNA) where: Base-Base interactions energy: -422.616 where: short stacking energy: -171.341 Base-Backbone interact. energy: 0.254 local terms energy: -216.366589 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.018 (S_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: -604.867304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.867304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.997746 (E_RNA) where: Base-Base interactions energy: -385.859 where: short stacking energy: -156.774 Base-Backbone interact. energy: -1.714 local terms energy: -217.425136 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -58.220 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -548.180814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.180814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.564434 (E_RNA) where: Base-Base interactions energy: -348.438 where: short stacking energy: -158.829 Base-Backbone interact. energy: 0.037 local terms energy: -200.163437 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 0.384 (S_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: 227 Temperature: 1.200000 Total energy: -540.690961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.690961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.818898 (E_RNA) where: Base-Base interactions energy: -347.982 where: short stacking energy: -139.498 Base-Backbone interact. energy: -2.310 local terms energy: -191.526941 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -474.095670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.095670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.537177 (E_RNA) where: Base-Base interactions energy: -316.802 where: short stacking energy: -149.634 Base-Backbone interact. energy: -0.497 local terms energy: -157.238123 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.442 (S_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: -372.928135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.928135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.126645 (E_RNA) where: Base-Base interactions energy: -225.800 where: short stacking energy: -103.284 Base-Backbone interact. energy: 1.771 local terms energy: -149.097623 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.199 (S_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: 227 Temperature: 1.350000 Total energy: -314.667405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.667405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.346952 (E_RNA) where: Base-Base interactions energy: -178.040 where: short stacking energy: -85.941 Base-Backbone interact. energy: -0.861 local terms energy: -136.445412 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -9.357 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. 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: -820.386025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.386025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.667873 (E_RNA) where: Base-Base interactions energy: -574.476 where: short stacking energy: -247.815 Base-Backbone interact. energy: -1.651 local terms energy: -244.540831 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -69.096 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -740.890715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.890715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.484692 (E_RNA) where: Base-Base interactions energy: -495.517 where: short stacking energy: -202.977 Base-Backbone interact. energy: -1.419 local terms energy: -244.548796 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -55.972 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -58.262 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -729.420387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.420387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.832450 (E_RNA) where: Base-Base interactions energy: -486.702 where: short stacking energy: -225.718 Base-Backbone interact. energy: -0.397 local terms energy: -242.733473 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -60.750 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -605.870945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.870945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.293829 (E_RNA) where: Base-Base interactions energy: -391.223 where: short stacking energy: -175.180 Base-Backbone interact. energy: 0.268 local terms energy: -215.338470 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.423 (S_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: -599.505068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.505068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.924368 (E_RNA) where: Base-Base interactions energy: -382.552 where: short stacking energy: -171.776 Base-Backbone interact. energy: -1.632 local terms energy: -216.739420 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -561.353573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.353573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.393101 (E_RNA) where: Base-Base interactions energy: -361.772 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.984 local terms energy: -198.636568 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.040 (S_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: 228 Temperature: 1.200000 Total energy: -576.010274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.010274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.320455 (E_RNA) where: Base-Base interactions energy: -377.797 where: short stacking energy: -163.081 Base-Backbone interact. energy: 1.938 local terms energy: -200.461981 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -467.122456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.122456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.557233 (E_RNA) where: Base-Base interactions energy: -290.674 where: short stacking energy: -132.545 Base-Backbone interact. energy: 1.397 local terms energy: -178.279969 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.435 (S_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: 228 Temperature: 1.300000 Total energy: -409.448543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.448543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.733418 (E_RNA) where: Base-Base interactions energy: -242.024 where: short stacking energy: -122.412 Base-Backbone interact. energy: -3.460 local terms energy: -165.248819 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -18.191 Dist. restrs. and SS energy: 1.285 (S_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: 228 Temperature: 1.350000 Total energy: -360.825907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.825907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.971249 (E_RNA) where: Base-Base interactions energy: -200.985 where: short stacking energy: -113.652 Base-Backbone interact. energy: 1.163 local terms energy: -162.149456 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. 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: -826.486529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.486529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.667998 (E_RNA) where: Base-Base interactions energy: -566.404 where: short stacking energy: -253.106 Base-Backbone interact. energy: 0.235 local terms energy: -260.498730 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -70.010 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -753.717481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.717481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.078612 (E_RNA) where: Base-Base interactions energy: -516.297 where: short stacking energy: -220.939 Base-Backbone interact. energy: 1.343 local terms energy: -239.124713 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -721.128614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.128614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.287315 (E_RNA) where: Base-Base interactions energy: -491.223 where: short stacking energy: -205.761 Base-Backbone interact. energy: -1.646 local terms energy: -228.418907 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -58.586 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -624.341098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.341098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.499487 (E_RNA) where: Base-Base interactions energy: -403.506 where: short stacking energy: -196.564 Base-Backbone interact. energy: 0.037 local terms energy: -222.030221 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 1.158 (S_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: 229 Temperature: 1.100000 Total energy: -608.439362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.439362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.039201 (E_RNA) where: Base-Base interactions energy: -405.171 where: short stacking energy: -168.149 Base-Backbone interact. energy: -1.889 local terms energy: -201.979637 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -589.969415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.969415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.128809 (E_RNA) where: Base-Base interactions energy: -393.690 where: short stacking energy: -173.114 Base-Backbone interact. energy: -1.627 local terms energy: -194.811451 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -524.888711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.888711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.467574 (E_RNA) where: Base-Base interactions energy: -338.782 where: short stacking energy: -142.389 Base-Backbone interact. energy: 0.034 local terms energy: -186.718616 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -459.558488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.558488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.209697 (E_RNA) where: Base-Base interactions energy: -295.226 where: short stacking energy: -140.429 Base-Backbone interact. energy: 0.335 local terms energy: -165.318895 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.651 (S_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: 229 Temperature: 1.300000 Total energy: -413.082649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.082649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.365728 (E_RNA) where: Base-Base interactions energy: -252.158 where: short stacking energy: -111.533 Base-Backbone interact. energy: -1.751 local terms energy: -159.456582 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.283 (S_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: 229 Temperature: 1.350000 Total energy: -388.738545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.738545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.110019 (E_RNA) where: Base-Base interactions energy: -230.688 where: short stacking energy: -117.138 Base-Backbone interact. energy: -1.867 local terms energy: -156.554311 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. 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: -822.806369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.806369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.970134 (E_RNA) where: Base-Base interactions energy: -567.178 where: short stacking energy: -234.958 Base-Backbone interact. energy: -1.173 local terms energy: -255.619532 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -65.435 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -762.611456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.611456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.195439 (E_RNA) where: Base-Base interactions energy: -515.368 where: short stacking energy: -219.347 Base-Backbone interact. energy: -0.758 local terms energy: -247.069905 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -58.992 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -736.594827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.594827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.898314 (E_RNA) where: Base-Base interactions energy: -509.880 where: short stacking energy: -196.715 Base-Backbone interact. energy: 1.820 local terms energy: -228.838366 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -59.170 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -658.413144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.413144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.634479 (E_RNA) where: Base-Base interactions energy: -426.998 where: short stacking energy: -178.331 Base-Backbone interact. energy: -1.499 local terms energy: -230.138059 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.221 (S_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: 230 Temperature: 1.100000 Total energy: -601.862632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.862632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.159013 (E_RNA) where: Base-Base interactions energy: -402.324 where: short stacking energy: -184.725 Base-Backbone interact. energy: -0.853 local terms energy: -199.981853 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -570.311166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.311166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.711647 (E_RNA) where: Base-Base interactions energy: -381.987 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.643 local terms energy: -188.081404 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -486.072635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.072635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.357515 (E_RNA) where: Base-Base interactions energy: -305.191 where: short stacking energy: -133.398 Base-Backbone interact. energy: -1.113 local terms energy: -180.053878 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -468.388665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.388665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.738572 (E_RNA) where: Base-Base interactions energy: -305.843 where: short stacking energy: -151.967 Base-Backbone interact. energy: 1.807 local terms energy: -165.702857 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -371.601202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.601202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.897324 (E_RNA) where: Base-Base interactions energy: -224.660 where: short stacking energy: -93.568 Base-Backbone interact. energy: -0.952 local terms energy: -146.285083 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -9.841 Dist. restrs. and SS energy: 0.296 (S_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: 230 Temperature: 1.350000 Total energy: -401.999693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.999693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.374802 (E_RNA) where: Base-Base interactions energy: -243.361 where: short stacking energy: -106.548 Base-Backbone interact. energy: 2.734 local terms energy: -161.748209 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -13.050 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. 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: -837.852052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.852052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.907830 (E_RNA) where: Base-Base interactions energy: -580.929 where: short stacking energy: -245.186 Base-Backbone interact. energy: -0.776 local terms energy: -256.203304 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -67.152 Dist. restrs. and SS energy: 0.056 (S_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: 231 Temperature: 0.950000 Total energy: -768.387121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.387121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.675205 (E_RNA) where: Base-Base interactions energy: -512.005 where: short stacking energy: -211.584 Base-Backbone interact. energy: -2.736 local terms energy: -253.934654 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -63.430 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -714.413305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.413305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.759641 (E_RNA) where: Base-Base interactions energy: -486.221 where: short stacking energy: -211.479 Base-Backbone interact. energy: -0.972 local terms energy: -227.567568 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -61.265 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -646.148551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.148551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.214692 (E_RNA) where: Base-Base interactions energy: -438.923 where: short stacking energy: -172.012 Base-Backbone interact. energy: 0.753 local terms energy: -208.045281 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 0.066 (S_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: -637.300238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.300238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.401232 (E_RNA) where: Base-Base interactions energy: -429.126 where: short stacking energy: -205.355 Base-Backbone interact. energy: 1.102 local terms energy: -209.376761 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -54.144 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -581.755947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.755947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.603516 (E_RNA) where: Base-Base interactions energy: -388.627 where: short stacking energy: -166.766 Base-Backbone interact. energy: 0.943 local terms energy: -194.919477 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. 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: -475.117684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.117684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.193437 (E_RNA) where: Base-Base interactions energy: -306.181 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.710 local terms energy: -168.302575 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -467.413498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.413498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.695146 (E_RNA) where: Base-Base interactions energy: -289.890 where: short stacking energy: -131.237 Base-Backbone interact. energy: -0.146 local terms energy: -177.659507 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -394.467951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.467951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.029331 (E_RNA) where: Base-Base interactions energy: -240.653 where: short stacking energy: -120.587 Base-Backbone interact. energy: -0.638 local terms energy: -153.738949 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 0.561 (S_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: 231 Temperature: 1.350000 Total energy: -347.499300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.499300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.816289 (E_RNA) where: Base-Base interactions energy: -198.840 where: short stacking energy: -96.797 Base-Backbone interact. energy: -0.805 local terms energy: -148.171226 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -3.081 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. 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: -815.390946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.390946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.654331 (E_RNA) where: Base-Base interactions energy: -555.846 where: short stacking energy: -235.050 Base-Backbone interact. energy: -1.228 local terms energy: -258.579696 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -67.920 Dist. restrs. and SS energy: 0.263 (S_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: 232 Temperature: 0.950000 Total energy: -759.118082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.118082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.297981 (E_RNA) where: Base-Base interactions energy: -505.824 where: short stacking energy: -199.707 Base-Backbone interact. energy: 1.093 local terms energy: -254.567134 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -63.390 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -702.202576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.202576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.670135 (E_RNA) where: Base-Base interactions energy: -475.006 where: short stacking energy: -195.815 Base-Backbone interact. energy: 0.125 local terms energy: -227.789466 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -57.456 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -53.720 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -636.332317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.332317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.591901 (E_RNA) where: Base-Base interactions energy: -420.834 where: short stacking energy: -184.479 Base-Backbone interact. energy: -1.727 local terms energy: -214.030533 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.260 (S_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: -605.998322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.998322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.219455 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -184.147 Base-Backbone interact. energy: -1.098 local terms energy: -207.262754 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -588.968652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.968652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.506748 (E_RNA) where: Base-Base interactions energy: -389.633 where: short stacking energy: -185.322 Base-Backbone interact. energy: -1.618 local terms energy: -198.255454 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. 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: -477.967923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.967923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.382511 (E_RNA) where: Base-Base interactions energy: -288.746 where: short stacking energy: -138.453 Base-Backbone interact. energy: 2.326 local terms energy: -191.962406 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -424.681874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.681874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.907390 (E_RNA) where: Base-Base interactions energy: -260.154 where: short stacking energy: -108.187 Base-Backbone interact. energy: -2.883 local terms energy: -161.870060 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.226 (S_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: 232 Temperature: 1.300000 Total energy: -357.357338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.357338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.961837 (E_RNA) where: Base-Base interactions energy: -191.342 where: short stacking energy: -81.717 Base-Backbone interact. energy: 3.270 local terms energy: -169.889262 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -13.380 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -348.397480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.397480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.809272 (E_RNA) where: Base-Base interactions energy: -193.201 where: short stacking energy: -91.888 Base-Backbone interact. energy: 0.129 local terms energy: -156.737611 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -10.636 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. 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: -812.454450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.454450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.674768 (E_RNA) where: Base-Base interactions energy: -559.041 where: short stacking energy: -238.475 Base-Backbone interact. energy: -0.743 local terms energy: -252.891074 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -67.068 Dist. restrs. and SS energy: 0.220 (S_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: 233 Temperature: 0.950000 Total energy: -761.787409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.787409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.507431 (E_RNA) where: Base-Base interactions energy: -515.358 where: short stacking energy: -221.452 Base-Backbone interact. energy: -0.064 local terms energy: -247.085271 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -59.054 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -63.375 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -756.637797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.637797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.952832 (E_RNA) where: Base-Base interactions energy: -515.013 where: short stacking energy: -221.118 Base-Backbone interact. energy: -1.446 local terms energy: -240.494109 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -66.869 Dist. restrs. and SS energy: 0.315 (S_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: 233 Temperature: 1.050000 Total energy: -629.351267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.351267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.409157 (E_RNA) where: Base-Base interactions energy: -395.728 where: short stacking energy: -179.216 Base-Backbone interact. energy: -1.352 local terms energy: -233.329887 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 1.058 (S_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: 233 Temperature: 1.100000 Total energy: -609.754857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.754857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.947624 (E_RNA) where: Base-Base interactions energy: -398.401 where: short stacking energy: -175.112 Base-Backbone interact. energy: -0.616 local terms energy: -210.930237 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -567.029234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.029234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.420194 (E_RNA) where: Base-Base interactions energy: -381.772 where: short stacking energy: -153.502 Base-Backbone interact. energy: 0.214 local terms energy: -185.862455 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. 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: -475.724333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.724333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.535851 (E_RNA) where: Base-Base interactions energy: -286.774 where: short stacking energy: -127.848 Base-Backbone interact. energy: 0.609 local terms energy: -192.370935 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -426.318672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.318672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.609674 (E_RNA) where: Base-Base interactions energy: -269.953 where: short stacking energy: -118.444 Base-Backbone interact. energy: -0.849 local terms energy: -155.807203 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -14.347 Dist. restrs. and SS energy: 0.291 (S_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: 233 Temperature: 1.300000 Total energy: -378.440268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.440268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.875949 (E_RNA) where: Base-Base interactions energy: -227.789 where: short stacking energy: -110.453 Base-Backbone interact. energy: -0.554 local terms energy: -151.532646 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -340.209316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.209316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.441192 (E_RNA) where: Base-Base interactions energy: -192.305 where: short stacking energy: -93.480 Base-Backbone interact. energy: 0.893 local terms energy: -149.029738 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. 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: -814.876501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.876501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.043935 (E_RNA) where: Base-Base interactions energy: -566.641 where: short stacking energy: -255.041 Base-Backbone interact. energy: -1.244 local terms energy: -247.158586 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -43.405 tors. eta vs tors. theta energy: -65.668 Dist. restrs. and SS energy: 0.167 (S_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: 234 Temperature: 0.950000 Total energy: -762.906579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.906579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.058148 (E_RNA) where: Base-Base interactions energy: -508.111 where: short stacking energy: -228.097 Base-Backbone interact. energy: -2.263 local terms energy: -252.684022 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -56.420 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -759.362005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.362005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.799461 (E_RNA) where: Base-Base interactions energy: -530.736 where: short stacking energy: -216.525 Base-Backbone interact. energy: -0.945 local terms energy: -228.118716 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -61.686 Dist. restrs. and SS energy: 0.437 (S_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: 234 Temperature: 1.050000 Total energy: -630.007694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.007694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.525166 (E_RNA) where: Base-Base interactions energy: -412.129 where: short stacking energy: -198.800 Base-Backbone interact. energy: -2.126 local terms energy: -216.270752 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -57.789 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -582.622100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.622100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.097926 (E_RNA) where: Base-Base interactions energy: -377.733 where: short stacking energy: -170.675 Base-Backbone interact. energy: -1.235 local terms energy: -204.130534 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.476 (S_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: 234 Temperature: 1.150000 Total energy: -562.272640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.272640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.429522 (E_RNA) where: Base-Base interactions energy: -370.231 where: short stacking energy: -159.647 Base-Backbone interact. energy: -1.340 local terms energy: -190.858239 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -450.322080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.322080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.017247 (E_RNA) where: Base-Base interactions energy: -269.561 where: short stacking energy: -104.548 Base-Backbone interact. energy: -0.601 local terms energy: -180.854715 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -442.886129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.886129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.418892 (E_RNA) where: Base-Base interactions energy: -262.194 where: short stacking energy: -121.842 Base-Backbone interact. energy: -1.936 local terms energy: -179.288724 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.533 (S_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: -395.080006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.080006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.436304 (E_RNA) where: Base-Base interactions energy: -240.184 where: short stacking energy: -113.806 Base-Backbone interact. energy: 0.235 local terms energy: -155.486696 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -354.240456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.240456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.632045 (E_RNA) where: Base-Base interactions energy: -210.994 where: short stacking energy: -98.489 Base-Backbone interact. energy: 1.170 local terms energy: -144.807805 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -9.015 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. 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: -835.567255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.567255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.910782 (E_RNA) where: Base-Base interactions energy: -565.342 where: short stacking energy: -242.589 Base-Backbone interact. energy: -1.593 local terms energy: -268.975579 where: bonds (distance) C4'-P energy: -54.964 bonds (distance) P-C4' energy: -55.387 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -68.849 Dist. restrs. and SS energy: 0.344 (S_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: 235 Temperature: 0.950000 Total energy: -751.893146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.893146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.135960 (E_RNA) where: Base-Base interactions energy: -513.645 where: short stacking energy: -220.945 Base-Backbone interact. energy: 0.831 local terms energy: -239.321367 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -53.640 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. 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: -745.655310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.655310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.680755 (E_RNA) where: Base-Base interactions energy: -515.313 where: short stacking energy: -208.907 Base-Backbone interact. energy: 0.950 local terms energy: -231.317956 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.025 (S_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: 235 Temperature: 1.050000 Total energy: -651.488410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.488410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.688523 (E_RNA) where: Base-Base interactions energy: -447.182 where: short stacking energy: -184.752 Base-Backbone interact. energy: 1.314 local terms energy: -205.821139 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -596.619135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.619135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.645050 (E_RNA) where: Base-Base interactions energy: -383.137 where: short stacking energy: -171.726 Base-Backbone interact. energy: -0.713 local terms energy: -213.794807 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 1.026 (S_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: 235 Temperature: 1.150000 Total energy: -568.293487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.293487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.630690 (E_RNA) where: Base-Base interactions energy: -369.566 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.820 local terms energy: -198.244333 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -463.541064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.541064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.470017 (E_RNA) where: Base-Base interactions energy: -277.959 where: short stacking energy: -142.872 Base-Backbone interact. energy: 1.483 local terms energy: -187.994864 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -434.206383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.206383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.198325 (E_RNA) where: Base-Base interactions energy: -266.674 where: short stacking energy: -130.004 Base-Backbone interact. energy: 0.849 local terms energy: -169.373019 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -427.597232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.597232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.767506 (E_RNA) where: Base-Base interactions energy: -255.041 where: short stacking energy: -111.416 Base-Backbone interact. energy: 0.052 local terms energy: -172.778400 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -339.276475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.276475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.885138 (E_RNA) where: Base-Base interactions energy: -186.187 where: short stacking energy: -77.848 Base-Backbone interact. energy: -1.437 local terms energy: -154.260716 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -815.263892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.263892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.891521 (E_RNA) where: Base-Base interactions energy: -543.733 where: short stacking energy: -251.116 Base-Backbone interact. energy: -0.779 local terms energy: -271.379438 where: bonds (distance) C4'-P energy: -57.929 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -68.684 Dist. restrs. and SS energy: 0.628 (S_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: 236 Temperature: 0.950000 Total energy: -752.074392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.074392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.629514 (E_RNA) where: Base-Base interactions energy: -508.281 where: short stacking energy: -221.642 Base-Backbone interact. energy: -0.667 local terms energy: -243.680899 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -56.121 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -756.664486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.664486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.039719 (E_RNA) where: Base-Base interactions energy: -516.751 where: short stacking energy: -205.945 Base-Backbone interact. energy: -0.871 local terms energy: -239.417045 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -60.992 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -60.391 Dist. restrs. and SS energy: 0.375 (S_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: 236 Temperature: 1.050000 Total energy: -660.386676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.386676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.748519 (E_RNA) where: Base-Base interactions energy: -444.148 where: short stacking energy: -181.107 Base-Backbone interact. energy: -1.044 local terms energy: -215.556619 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -54.522 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -602.938021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.938021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.442459 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -173.384 Base-Backbone interact. energy: 1.000 local terms energy: -194.388767 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.504 (S_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: 236 Temperature: 1.150000 Total energy: -589.910222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.910222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.443790 (E_RNA) where: Base-Base interactions energy: -383.093 where: short stacking energy: -164.741 Base-Backbone interact. energy: -1.619 local terms energy: -205.732043 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -486.140859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.140859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.263078 (E_RNA) where: Base-Base interactions energy: -296.416 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.458 local terms energy: -189.388719 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -448.566189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.566189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.931914 (E_RNA) where: Base-Base interactions energy: -260.385 where: short stacking energy: -124.530 Base-Backbone interact. energy: -0.771 local terms energy: -187.775948 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -423.011470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.011470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.392530 (E_RNA) where: Base-Base interactions energy: -253.470 where: short stacking energy: -98.580 Base-Backbone interact. energy: -1.537 local terms energy: -168.385012 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 0.381 (S_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: 236 Temperature: 1.350000 Total energy: -343.684042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.684042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.926476 (E_RNA) where: Base-Base interactions energy: -189.289 where: short stacking energy: -92.926 Base-Backbone interact. energy: -0.207 local terms energy: -154.431260 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -5.700 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -824.445489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.445489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.833797 (E_RNA) where: Base-Base interactions energy: -567.705 where: short stacking energy: -250.453 Base-Backbone interact. energy: 0.405 local terms energy: -257.533888 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -69.521 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -761.318758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.318758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.045526 (E_RNA) where: Base-Base interactions energy: -520.655 where: short stacking energy: -231.727 Base-Backbone interact. energy: -0.468 local terms energy: -240.922819 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -62.124 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -749.012648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.012648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.554054 (E_RNA) where: Base-Base interactions energy: -513.459 where: short stacking energy: -212.650 Base-Backbone interact. energy: 0.274 local terms energy: -236.368563 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -62.888 Dist. restrs. and SS energy: 0.541 (S_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: 237 Temperature: 1.050000 Total energy: -661.723546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.723546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.311556 (E_RNA) where: Base-Base interactions energy: -420.919 where: short stacking energy: -206.698 Base-Backbone interact. energy: -0.396 local terms energy: -240.997256 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -59.461 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -595.449147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.449147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.449147 (E_RNA) where: Base-Base interactions energy: -381.434 where: short stacking energy: -162.780 Base-Backbone interact. energy: -1.813 local terms energy: -212.201850 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -35.383 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: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -503.917627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.917627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.130668 (E_RNA) where: Base-Base interactions energy: -324.535 where: short stacking energy: -139.138 Base-Backbone interact. energy: 0.438 local terms energy: -180.033441 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -563.671090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.671090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.068248 (E_RNA) where: Base-Base interactions energy: -358.357 where: short stacking energy: -170.486 Base-Backbone interact. energy: 0.586 local terms energy: -206.297501 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -402.132367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.132367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.147492 (E_RNA) where: Base-Base interactions energy: -228.470 where: short stacking energy: -99.573 Base-Backbone interact. energy: -0.442 local terms energy: -173.235894 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -449.612277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.612277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.299948 (E_RNA) where: Base-Base interactions energy: -280.208 where: short stacking energy: -134.196 Base-Backbone interact. energy: 0.443 local terms energy: -170.534970 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 0.688 (S_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: 237 Temperature: 1.350000 Total energy: -346.260239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.260239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.771928 (E_RNA) where: Base-Base interactions energy: -189.224 where: short stacking energy: -89.161 Base-Backbone interact. energy: -0.647 local terms energy: -156.900994 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -827.576107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.576107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.753833 (E_RNA) where: Base-Base interactions energy: -564.874 where: short stacking energy: -246.046 Base-Backbone interact. energy: 1.014 local terms energy: -263.894352 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -57.955 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -68.143 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -754.702129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.702129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.489666 (E_RNA) where: Base-Base interactions energy: -517.885 where: short stacking energy: -234.307 Base-Backbone interact. energy: -0.721 local terms energy: -236.883958 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -64.014 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -737.993076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.993076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.223617 (E_RNA) where: Base-Base interactions energy: -524.124 where: short stacking energy: -198.247 Base-Backbone interact. energy: -1.865 local terms energy: -212.234323 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 0.231 (S_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: 238 Temperature: 1.050000 Total energy: -626.206248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.206248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.613896 (E_RNA) where: Base-Base interactions energy: -419.176 where: short stacking energy: -179.534 Base-Backbone interact. energy: 0.179 local terms energy: -207.617004 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -574.294391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.294391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.467374 (E_RNA) where: Base-Base interactions energy: -376.623 where: short stacking energy: -170.175 Base-Backbone interact. energy: -1.010 local terms energy: -196.834127 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -496.963138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.963138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.809108 (E_RNA) where: Base-Base interactions energy: -291.456 where: short stacking energy: -137.853 Base-Backbone interact. energy: -0.530 local terms energy: -205.823530 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -543.575429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.575429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.546092 (E_RNA) where: Base-Base interactions energy: -351.774 where: short stacking energy: -154.976 Base-Backbone interact. energy: 4.963 local terms energy: -197.734938 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -431.137328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.137328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.253256 (E_RNA) where: Base-Base interactions energy: -255.062 where: short stacking energy: -134.935 Base-Backbone interact. energy: 2.381 local terms energy: -178.572669 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -437.235769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.235769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.298541 (E_RNA) where: Base-Base interactions energy: -282.667 where: short stacking energy: -122.161 Base-Backbone interact. energy: 0.100 local terms energy: -155.731645 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -16.231 Dist. restrs. and SS energy: 1.063 (S_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: 238 Temperature: 1.350000 Total energy: -326.654835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.654835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.814258 (E_RNA) where: Base-Base interactions energy: -177.189 where: short stacking energy: -81.295 Base-Backbone interact. energy: 1.120 local terms energy: -153.745259 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -10.211 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -818.281857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.281857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.869802 (E_RNA) where: Base-Base interactions energy: -561.447 where: short stacking energy: -245.230 Base-Backbone interact. energy: -3.312 local terms energy: -254.111136 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -66.636 Dist. restrs. and SS energy: 0.588 (S_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: 239 Temperature: 0.950000 Total energy: -794.305585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.305585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.441943 (E_RNA) where: Base-Base interactions energy: -542.527 where: short stacking energy: -226.335 Base-Backbone interact. energy: -0.986 local terms energy: -250.929236 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -68.878 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -731.244361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.244361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.436937 (E_RNA) where: Base-Base interactions energy: -498.765 where: short stacking energy: -221.574 Base-Backbone interact. energy: 0.162 local terms energy: -232.833545 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -63.709 Dist. restrs. and SS energy: 0.193 (S_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: 239 Temperature: 1.050000 Total energy: -658.101061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.101061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.683925 (E_RNA) where: Base-Base interactions energy: -439.074 where: short stacking energy: -184.414 Base-Backbone interact. energy: -1.784 local terms energy: -217.826026 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -55.344 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -623.712066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.712066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.712066 (E_RNA) where: Base-Base interactions energy: -414.477 where: short stacking energy: -166.612 Base-Backbone interact. energy: 0.885 local terms energy: -210.120461 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -598.395793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.395793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.530237 (E_RNA) where: Base-Base interactions energy: -377.737 where: short stacking energy: -173.162 Base-Backbone interact. energy: 2.837 local terms energy: -224.629699 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -460.529566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.529566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.056828 (E_RNA) where: Base-Base interactions energy: -279.459 where: short stacking energy: -136.348 Base-Backbone interact. energy: 1.621 local terms energy: -183.218353 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -493.954604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.954604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.380971 (E_RNA) where: Base-Base interactions energy: -302.680 where: short stacking energy: -136.887 Base-Backbone interact. energy: 2.433 local terms energy: -194.133523 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.426 (S_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: -378.983654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.983654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.825155 (E_RNA) where: Base-Base interactions energy: -227.149 where: short stacking energy: -98.285 Base-Backbone interact. energy: -0.823 local terms energy: -151.853062 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.842 (S_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: 239 Temperature: 1.350000 Total energy: -311.290573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.290573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.437363 (E_RNA) where: Base-Base interactions energy: -165.324 where: short stacking energy: -70.578 Base-Backbone interact. energy: 2.147 local terms energy: -152.260683 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -0.950 Dist. restrs. and SS energy: 4.147 (S_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: 240 Temperature: 0.900000 Total energy: -782.111166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.111166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.247409 (E_RNA) where: Base-Base interactions energy: -544.335 where: short stacking energy: -227.363 Base-Backbone interact. energy: -1.897 local terms energy: -236.015986 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -60.779 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -804.932078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.932078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.277198 (E_RNA) where: Base-Base interactions energy: -553.909 where: short stacking energy: -242.590 Base-Backbone interact. energy: -1.564 local terms energy: -249.803386 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -65.517 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -724.826474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.826474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.072891 (E_RNA) where: Base-Base interactions energy: -486.376 where: short stacking energy: -205.034 Base-Backbone interact. energy: -0.540 local terms energy: -238.157118 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -55.230 Dist. restrs. and SS energy: 0.246 (S_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: 240 Temperature: 1.050000 Total energy: -663.067949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.067949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.470654 (E_RNA) where: Base-Base interactions energy: -435.121 where: short stacking energy: -180.761 Base-Backbone interact. energy: 0.426 local terms energy: -228.775974 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -624.525518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.525518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.776171 (E_RNA) where: Base-Base interactions energy: -423.723 where: short stacking energy: -182.061 Base-Backbone interact. energy: -1.064 local terms energy: -200.989439 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 1.251 (S_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: 240 Temperature: 1.150000 Total energy: -566.892095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.892095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.180877 (E_RNA) where: Base-Base interactions energy: -354.343 where: short stacking energy: -145.236 Base-Backbone interact. energy: -1.389 local terms energy: -211.448516 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -548.171283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.171283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.303004 (E_RNA) where: Base-Base interactions energy: -351.284 where: short stacking energy: -145.374 Base-Backbone interact. energy: -1.102 local terms energy: -195.917072 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -430.480377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.480377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.495599 (E_RNA) where: Base-Base interactions energy: -269.134 where: short stacking energy: -125.765 Base-Backbone interact. energy: -0.084 local terms energy: -162.278516 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 1.015 (S_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: 240 Temperature: 1.300000 Total energy: -349.035065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.035065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.266254 (E_RNA) where: Base-Base interactions energy: -195.405 where: short stacking energy: -85.824 Base-Backbone interact. energy: 1.556 local terms energy: -155.417661 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -317.930125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.930125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.149171 (E_RNA) where: Base-Base interactions energy: -171.024 where: short stacking energy: -75.643 Base-Backbone interact. energy: -1.132 local terms energy: -145.993368 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.219 (S_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: 241 Temperature: 0.900000 Total energy: -800.432877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.432877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.109156 (E_RNA) where: Base-Base interactions energy: -553.587 where: short stacking energy: -230.244 Base-Backbone interact. energy: 1.123 local terms energy: -248.645274 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -64.495 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -792.991273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.991273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.324577 (E_RNA) where: Base-Base interactions energy: -551.258 where: short stacking energy: -225.519 Base-Backbone interact. energy: -1.864 local terms energy: -240.201986 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -62.177 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -741.323255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.323255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.650850 (E_RNA) where: Base-Base interactions energy: -492.032 where: short stacking energy: -219.670 Base-Backbone interact. energy: 0.806 local terms energy: -250.424805 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -58.442 Dist. restrs. and SS energy: 0.328 (S_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: 241 Temperature: 1.050000 Total energy: -645.032409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.032409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.073322 (E_RNA) where: Base-Base interactions energy: -418.310 where: short stacking energy: -178.757 Base-Backbone interact. energy: -1.047 local terms energy: -226.716994 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -645.341368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.341368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.800574 (E_RNA) where: Base-Base interactions energy: -428.942 where: short stacking energy: -176.692 Base-Backbone interact. energy: -0.042 local terms energy: -216.817112 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. 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: -590.061503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.061503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.486420 (E_RNA) where: Base-Base interactions energy: -365.776 where: short stacking energy: -161.803 Base-Backbone interact. energy: -2.369 local terms energy: -222.342053 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -520.388875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.388875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.518217 (E_RNA) where: Base-Base interactions energy: -333.784 where: short stacking energy: -137.241 Base-Backbone interact. energy: 3.395 local terms energy: -190.128294 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -449.139315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.139315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.356636 (E_RNA) where: Base-Base interactions energy: -288.549 where: short stacking energy: -130.113 Base-Backbone interact. energy: 6.558 local terms energy: -167.365873 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.217 (S_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: 241 Temperature: 1.300000 Total energy: -362.856948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.856948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.977206 (E_RNA) where: Base-Base interactions energy: -200.620 where: short stacking energy: -88.186 Base-Backbone interact. energy: -0.134 local terms energy: -163.223322 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -8.110 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -295.361790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.361790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.361001 (E_RNA) where: Base-Base interactions energy: -149.390 where: short stacking energy: -69.932 Base-Backbone interact. energy: 2.455 local terms energy: -151.425123 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -815.288891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.288891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.702034 (E_RNA) where: Base-Base interactions energy: -565.225 where: short stacking energy: -232.550 Base-Backbone interact. energy: -1.394 local terms energy: -249.082753 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: 0.413 (S_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: -790.568435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.568435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.024127 (E_RNA) where: Base-Base interactions energy: -541.999 where: short stacking energy: -216.405 Base-Backbone interact. energy: 1.777 local terms energy: -250.802198 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -59.681 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -740.339314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.339314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.766828 (E_RNA) where: Base-Base interactions energy: -515.685 where: short stacking energy: -207.983 Base-Backbone interact. energy: -1.403 local terms energy: -223.678642 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -61.591 Dist. restrs. and SS energy: 0.428 (S_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: 242 Temperature: 1.050000 Total energy: -656.633630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.633630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.065923 (E_RNA) where: Base-Base interactions energy: -451.004 where: short stacking energy: -182.728 Base-Backbone interact. energy: -0.911 local terms energy: -205.150810 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -658.582589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.582589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.881674 (E_RNA) where: Base-Base interactions energy: -442.579 where: short stacking energy: -180.676 Base-Backbone interact. energy: -1.703 local terms energy: -214.599653 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -604.512536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.512536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.209009 (E_RNA) where: Base-Base interactions energy: -390.138 where: short stacking energy: -178.841 Base-Backbone interact. energy: -0.508 local terms energy: -214.562687 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -457.028028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.028028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.459645 (E_RNA) where: Base-Base interactions energy: -275.046 where: short stacking energy: -112.931 Base-Backbone interact. energy: -0.303 local terms energy: -183.110604 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. 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: -522.410751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.410751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.039088 (E_RNA) where: Base-Base interactions energy: -343.448 where: short stacking energy: -143.798 Base-Backbone interact. energy: -0.876 local terms energy: -178.715133 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.628 (S_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: 242 Temperature: 1.300000 Total energy: -370.434077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.434077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.620102 (E_RNA) where: Base-Base interactions energy: -194.059 where: short stacking energy: -97.902 Base-Backbone interact. energy: -0.227 local terms energy: -176.334777 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -329.962990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.962990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.169609 (E_RNA) where: Base-Base interactions energy: -200.647 where: short stacking energy: -84.615 Base-Backbone interact. energy: -0.522 local terms energy: -130.000882 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: 0.245 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -821.371018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.371018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.571511 (E_RNA) where: Base-Base interactions energy: -560.586 where: short stacking energy: -244.295 Base-Backbone interact. energy: -1.220 local terms energy: -259.765479 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -70.478 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -765.158093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.158093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.339539 (E_RNA) where: Base-Base interactions energy: -506.094 where: short stacking energy: -230.551 Base-Backbone interact. energy: 1.414 local terms energy: -260.659862 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -69.084 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. 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: -744.382364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.382364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.751833 (E_RNA) where: Base-Base interactions energy: -504.625 where: short stacking energy: -231.122 Base-Backbone interact. energy: -1.470 local terms energy: -239.656426 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -60.004 Dist. restrs. and SS energy: 1.369 (S_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: 243 Temperature: 1.050000 Total energy: -654.074360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.074360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.687556 (E_RNA) where: Base-Base interactions energy: -437.410 where: short stacking energy: -157.631 Base-Backbone interact. energy: -1.209 local terms energy: -216.068403 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -660.621638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.621638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.831215 (E_RNA) where: Base-Base interactions energy: -449.744 where: short stacking energy: -172.134 Base-Backbone interact. energy: -2.764 local terms energy: -208.322961 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -581.171666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.171666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.275288 (E_RNA) where: Base-Base interactions energy: -383.625 where: short stacking energy: -164.375 Base-Backbone interact. energy: 0.818 local terms energy: -199.468015 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -436.821030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.821030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.848059 (E_RNA) where: Base-Base interactions energy: -258.033 where: short stacking energy: -108.834 Base-Backbone interact. energy: -0.898 local terms energy: -177.916720 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -514.342514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.342514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.119909 (E_RNA) where: Base-Base interactions energy: -332.316 where: short stacking energy: -159.966 Base-Backbone interact. energy: 2.258 local terms energy: -185.060996 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.777 (S_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: 243 Temperature: 1.300000 Total energy: -373.341431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.341431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.797052 (E_RNA) where: Base-Base interactions energy: -213.899 where: short stacking energy: -114.484 Base-Backbone interact. energy: -1.229 local terms energy: -158.668547 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -349.100969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.100969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.987565 (E_RNA) where: Base-Base interactions energy: -193.543 where: short stacking energy: -100.039 Base-Backbone interact. energy: 1.264 local terms energy: -157.708677 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. 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: -820.172515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.172515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.508446 (E_RNA) where: Base-Base interactions energy: -566.713 where: short stacking energy: -245.804 Base-Backbone interact. energy: -0.973 local terms energy: -252.822181 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -69.391 Dist. restrs. and SS energy: 0.336 (S_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: 244 Temperature: 0.950000 Total energy: -744.280575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.280575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.387578 (E_RNA) where: Base-Base interactions energy: -520.534 where: short stacking energy: -225.844 Base-Backbone interact. energy: 2.202 local terms energy: -226.055192 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -55.027 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. 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: -757.086695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.086695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.902863 (E_RNA) where: Base-Base interactions energy: -517.091 where: short stacking energy: -218.201 Base-Backbone interact. energy: 3.824 local terms energy: -244.636022 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -62.598 Dist. restrs. and SS energy: 0.816 (S_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: 244 Temperature: 1.050000 Total energy: -648.772833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.772833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.127685 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.811 local terms energy: -214.415937 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.355 (S_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: -599.324569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.324569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.516344 (E_RNA) where: Base-Base interactions energy: -394.427 where: short stacking energy: -180.469 Base-Backbone interact. energy: -2.025 local terms energy: -203.063968 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -612.402218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.402218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.466601 (E_RNA) where: Base-Base interactions energy: -399.459 where: short stacking energy: -177.464 Base-Backbone interact. energy: -0.577 local terms energy: -212.430805 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -529.293644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.293644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.021328 (E_RNA) where: Base-Base interactions energy: -329.762 where: short stacking energy: -146.647 Base-Backbone interact. energy: 0.121 local terms energy: -200.379611 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -431.720363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.720363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.013262 (E_RNA) where: Base-Base interactions energy: -259.280 where: short stacking energy: -114.183 Base-Backbone interact. energy: 3.808 local terms energy: -177.541731 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -391.863092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.863092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.249928 (E_RNA) where: Base-Base interactions energy: -244.427 where: short stacking energy: -119.905 Base-Backbone interact. energy: -0.634 local terms energy: -147.189062 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.387 (S_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: 244 Temperature: 1.350000 Total energy: -343.390202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.390202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.733464 (E_RNA) where: Base-Base interactions energy: -194.130 where: short stacking energy: -85.299 Base-Backbone interact. energy: -1.077 local terms energy: -148.526961 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. 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: -805.609168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.609168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.978434 (E_RNA) where: Base-Base interactions energy: -545.568 where: short stacking energy: -237.761 Base-Backbone interact. energy: -1.368 local terms energy: -259.042329 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -68.703 Dist. restrs. and SS energy: 0.369 (S_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: 245 Temperature: 0.950000 Total energy: -763.204762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.204762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.767038 (E_RNA) where: Base-Base interactions energy: -526.725 where: short stacking energy: -228.081 Base-Backbone interact. energy: -2.111 local terms energy: -234.931417 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -62.918 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -728.074274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.074274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.626793 (E_RNA) where: Base-Base interactions energy: -502.312 where: short stacking energy: -205.521 Base-Backbone interact. energy: 1.439 local terms energy: -227.752999 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -61.655 Dist. restrs. and SS energy: 0.553 (S_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: 245 Temperature: 1.050000 Total energy: -638.097598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.097598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.097598 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -179.261 Base-Backbone interact. energy: -0.438 local terms energy: -217.154207 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -597.651049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.651049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.772193 (E_RNA) where: Base-Base interactions energy: -386.245 where: short stacking energy: -148.157 Base-Backbone interact. energy: -0.536 local terms energy: -210.991218 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -55.035 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -605.023106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.023106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.099841 (E_RNA) where: Base-Base interactions energy: -386.020 where: short stacking energy: -158.054 Base-Backbone interact. energy: -1.099 local terms energy: -217.980894 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -499.754327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.754327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.211857 (E_RNA) where: Base-Base interactions energy: -306.238 where: short stacking energy: -139.070 Base-Backbone interact. energy: -0.899 local terms energy: -193.074780 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -428.291627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.291627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.714931 (E_RNA) where: Base-Base interactions energy: -262.025 where: short stacking energy: -111.579 Base-Backbone interact. energy: 6.785 local terms energy: -173.474368 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -375.644851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.644851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.972104 (E_RNA) where: Base-Base interactions energy: -209.018 where: short stacking energy: -118.508 Base-Backbone interact. energy: 0.474 local terms energy: -167.428056 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.327 (S_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: 245 Temperature: 1.350000 Total energy: -353.742479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.742479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.165457 (E_RNA) where: Base-Base interactions energy: -189.302 where: short stacking energy: -93.424 Base-Backbone interact. energy: -0.953 local terms energy: -163.910273 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. 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: -825.210771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.210771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.542114 (E_RNA) where: Base-Base interactions energy: -572.537 where: short stacking energy: -248.590 Base-Backbone interact. energy: -0.820 local terms energy: -252.185144 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -67.217 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -802.903969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.903969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.922281 (E_RNA) where: Base-Base interactions energy: -558.579 where: short stacking energy: -229.152 Base-Backbone interact. energy: -1.640 local terms energy: -242.702895 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -62.552 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -743.406741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.406741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.633328 (E_RNA) where: Base-Base interactions energy: -498.479 where: short stacking energy: -208.852 Base-Backbone interact. energy: -0.699 local terms energy: -244.456159 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -54.093 Dist. restrs. and SS energy: 0.227 (S_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: 246 Temperature: 1.050000 Total energy: -650.493396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.493396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.889914 (E_RNA) where: Base-Base interactions energy: -411.093 where: short stacking energy: -188.838 Base-Backbone interact. energy: -0.811 local terms energy: -238.985985 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -55.954 Dist. restrs. and SS energy: 0.397 (S_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: 246 Temperature: 1.100000 Total energy: -593.717408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.717408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.088061 (E_RNA) where: Base-Base interactions energy: -374.164 where: short stacking energy: -161.861 Base-Backbone interact. energy: 0.060 local terms energy: -219.983267 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -573.979131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.979131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.830656 (E_RNA) where: Base-Base interactions energy: -385.360 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.634 local terms energy: -188.836015 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -497.296482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.296482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.584852 (E_RNA) where: Base-Base interactions energy: -319.770 where: short stacking energy: -131.839 Base-Backbone interact. energy: -1.251 local terms energy: -177.563715 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -415.283061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.283061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.858382 (E_RNA) where: Base-Base interactions energy: -249.182 where: short stacking energy: -124.473 Base-Backbone interact. energy: 2.568 local terms energy: -170.244900 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -361.359620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.359620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.559573 (E_RNA) where: Base-Base interactions energy: -199.933 where: short stacking energy: -93.081 Base-Backbone interact. energy: 0.145 local terms energy: -161.771652 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -360.136656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.136656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.349658 (E_RNA) where: Base-Base interactions energy: -202.650 where: short stacking energy: -93.501 Base-Backbone interact. energy: -0.892 local terms energy: -157.807673 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -11.286 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. 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: -836.350277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.350277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.466945 (E_RNA) where: Base-Base interactions energy: -571.741 where: short stacking energy: -250.328 Base-Backbone interact. energy: -0.833 local terms energy: -263.893081 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -59.509 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -68.757 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -797.679636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.679636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.226973 (E_RNA) where: Base-Base interactions energy: -558.522 where: short stacking energy: -227.018 Base-Backbone interact. energy: -2.336 local terms energy: -237.369202 where: bonds (distance) C4'-P energy: -56.918 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -58.904 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -719.394186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.394186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.767207 (E_RNA) where: Base-Base interactions energy: -488.813 where: short stacking energy: -208.446 Base-Backbone interact. energy: -1.327 local terms energy: -229.626756 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -54.971 Dist. restrs. and SS energy: 0.373 (S_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: 247 Temperature: 1.050000 Total energy: -660.301722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.301722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.800745 (E_RNA) where: Base-Base interactions energy: -420.478 where: short stacking energy: -177.068 Base-Backbone interact. energy: -0.457 local terms energy: -239.865737 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.499 (S_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: 247 Temperature: 1.100000 Total energy: -559.189159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.189159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.637748 (E_RNA) where: Base-Base interactions energy: -355.242 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.390 local terms energy: -204.005626 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -603.939862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.939862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.623175 (E_RNA) where: Base-Base interactions energy: -398.658 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.165 local terms energy: -205.799714 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -510.212245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.212245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.093237 (E_RNA) where: Base-Base interactions energy: -330.772 where: short stacking energy: -154.543 Base-Backbone interact. energy: -0.955 local terms energy: -180.366232 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. 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: -385.287435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.287435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.699704 (E_RNA) where: Base-Base interactions energy: -207.793 where: short stacking energy: -103.508 Base-Backbone interact. energy: -1.325 local terms energy: -176.581570 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -12.622 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -422.415348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.415348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.241875 (E_RNA) where: Base-Base interactions energy: -252.398 where: short stacking energy: -103.705 Base-Backbone interact. energy: -3.333 local terms energy: -167.511285 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.827 (S_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: 247 Temperature: 1.350000 Total energy: -375.975394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.975394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.606925 (E_RNA) where: Base-Base interactions energy: -224.434 where: short stacking energy: -106.778 Base-Backbone interact. energy: -0.908 local terms energy: -152.264362 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -10.421 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -825.971847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.971847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.977183 (E_RNA) where: Base-Base interactions energy: -567.518 where: short stacking energy: -237.988 Base-Backbone interact. energy: 0.547 local terms energy: -259.007099 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -56.701 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -69.329 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -789.334145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.334145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.578200 (E_RNA) where: Base-Base interactions energy: -548.839 where: short stacking energy: -229.376 Base-Backbone interact. energy: 1.289 local terms energy: -242.028276 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -64.703 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -695.719118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.719118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.441870 (E_RNA) where: Base-Base interactions energy: -460.058 where: short stacking energy: -198.183 Base-Backbone interact. energy: 1.041 local terms energy: -237.425754 where: bonds (distance) C4'-P energy: -53.364 bonds (distance) P-C4' energy: -56.951 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.723 (S_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: 248 Temperature: 1.050000 Total energy: -658.233833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.233833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.643964 (E_RNA) where: Base-Base interactions energy: -443.615 where: short stacking energy: -198.104 Base-Backbone interact. energy: -1.341 local terms energy: -213.687993 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -641.869027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.869027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.504539 (E_RNA) where: Base-Base interactions energy: -420.542 where: short stacking energy: -179.228 Base-Backbone interact. energy: 0.153 local terms energy: -222.115238 where: bonds (distance) C4'-P energy: -50.704 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -545.465113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.465113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.865676 (E_RNA) where: Base-Base interactions energy: -364.045 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.790 local terms energy: -181.030777 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -519.725890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.725890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.550910 (E_RNA) where: Base-Base interactions energy: -319.568 where: short stacking energy: -133.929 Base-Backbone interact. energy: -0.608 local terms energy: -200.375757 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. 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: -423.045123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.045123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.399401 (E_RNA) where: Base-Base interactions energy: -238.148 where: short stacking energy: -125.646 Base-Backbone interact. energy: -0.666 local terms energy: -184.585893 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.354 (S_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: 248 Temperature: 1.300000 Total energy: -400.112195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.112195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.644463 (E_RNA) where: Base-Base interactions energy: -239.305 where: short stacking energy: -105.332 Base-Backbone interact. energy: 0.729 local terms energy: -164.068604 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -406.736882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.736882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.842756 (E_RNA) where: Base-Base interactions energy: -242.940 where: short stacking energy: -94.660 Base-Backbone interact. energy: 0.907 local terms energy: -165.809857 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -821.246566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.246566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.523896 (E_RNA) where: Base-Base interactions energy: -548.306 where: short stacking energy: -242.471 Base-Backbone interact. energy: -0.870 local terms energy: -272.347763 where: bonds (distance) C4'-P energy: -54.279 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -70.580 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -789.766462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.766462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.445734 (E_RNA) where: Base-Base interactions energy: -542.087 where: short stacking energy: -216.146 Base-Backbone interact. energy: -2.554 local terms energy: -245.804192 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -61.911 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -745.297582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.297582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.807921 (E_RNA) where: Base-Base interactions energy: -503.277 where: short stacking energy: -215.365 Base-Backbone interact. energy: -1.965 local terms energy: -240.565068 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -60.745 Dist. restrs. and SS energy: 0.510 (S_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: 249 Temperature: 1.050000 Total energy: -664.568745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.568745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.936262 (E_RNA) where: Base-Base interactions energy: -437.371 where: short stacking energy: -189.427 Base-Backbone interact. energy: 0.153 local terms energy: -227.718045 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -598.425275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.683453 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -184.037 Base-Backbone interact. energy: 1.757 local terms energy: -188.397587 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -539.162498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.162498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.628939 (E_RNA) where: Base-Base interactions energy: -354.018 where: short stacking energy: -156.786 Base-Backbone interact. energy: 0.214 local terms energy: -185.824752 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -511.515887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.515887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.505907 (E_RNA) where: Base-Base interactions energy: -331.763 where: short stacking energy: -124.847 Base-Backbone interact. energy: -0.234 local terms energy: -180.508375 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -458.245536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.245536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.236704 (E_RNA) where: Base-Base interactions energy: -282.347 where: short stacking energy: -131.937 Base-Backbone interact. energy: -0.313 local terms energy: -176.576809 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 0.991 (S_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: 249 Temperature: 1.300000 Total energy: -387.283365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.283365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.483617 (E_RNA) where: Base-Base interactions energy: -226.204 where: short stacking energy: -112.503 Base-Backbone interact. energy: 0.118 local terms energy: -161.397853 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -408.977007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.977007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.333064 (E_RNA) where: Base-Base interactions energy: -251.532 where: short stacking energy: -119.219 Base-Backbone interact. energy: 2.157 local terms energy: -159.958261 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -825.582900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.582900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.658712 (E_RNA) where: Base-Base interactions energy: -566.542 where: short stacking energy: -233.037 Base-Backbone interact. energy: 2.347 local terms energy: -261.464351 where: bonds (distance) C4'-P energy: -53.530 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -68.874 Dist. restrs. and SS energy: 0.076 (S_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: 250 Temperature: 0.950000 Total energy: -798.573498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.573498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.703656 (E_RNA) where: Base-Base interactions energy: -561.103 where: short stacking energy: -230.679 Base-Backbone interact. energy: -0.645 local terms energy: -236.956226 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -54.311 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -61.102 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -731.777156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.777156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.285282 (E_RNA) where: Base-Base interactions energy: -490.297 where: short stacking energy: -210.107 Base-Backbone interact. energy: -0.225 local terms energy: -241.763760 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -63.975 Dist. restrs. and SS energy: 0.508 (S_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: 250 Temperature: 1.050000 Total energy: -672.428079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.428079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.710791 (E_RNA) where: Base-Base interactions energy: -447.067 where: short stacking energy: -196.575 Base-Backbone interact. energy: 0.405 local terms energy: -226.049262 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -616.776475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.776475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.457835 (E_RNA) where: Base-Base interactions energy: -399.159 where: short stacking energy: -177.198 Base-Backbone interact. energy: -0.318 local terms energy: -217.979915 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -549.103618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.103618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.301170 (E_RNA) where: Base-Base interactions energy: -357.513 where: short stacking energy: -153.837 Base-Backbone interact. energy: 0.889 local terms energy: -192.677216 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -519.939605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.939605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.833051 (E_RNA) where: Base-Base interactions energy: -318.900 where: short stacking energy: -140.564 Base-Backbone interact. energy: 0.499 local terms energy: -202.431707 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -425.881912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.881912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.039308 (E_RNA) where: Base-Base interactions energy: -255.426 where: short stacking energy: -116.846 Base-Backbone interact. energy: -1.112 local terms energy: -169.501466 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.157 (S_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: 250 Temperature: 1.300000 Total energy: -380.021356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.021356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.053119 (E_RNA) where: Base-Base interactions energy: -220.589 where: short stacking energy: -116.734 Base-Backbone interact. energy: 3.517 local terms energy: -163.981918 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -360.136838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.136838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.176820 (E_RNA) where: Base-Base interactions energy: -209.774 where: short stacking energy: -110.317 Base-Backbone interact. energy: 1.656 local terms energy: -153.058492 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -823.431287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.431287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.689522 (E_RNA) where: Base-Base interactions energy: -562.326 where: short stacking energy: -242.361 Base-Backbone interact. energy: -1.204 local terms energy: -260.159248 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -67.953 Dist. restrs. and SS energy: 0.258 (S_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: 251 Temperature: 0.950000 Total energy: -801.158990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.158990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.343700 (E_RNA) where: Base-Base interactions energy: -551.788 where: short stacking energy: -227.200 Base-Backbone interact. energy: -2.754 local terms energy: -246.801595 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -64.662 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -743.108892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.108892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.448366 (E_RNA) where: Base-Base interactions energy: -487.216 where: short stacking energy: -214.803 Base-Backbone interact. energy: 0.904 local terms energy: -257.136516 where: bonds (distance) C4'-P energy: -54.508 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -62.016 Dist. restrs. and SS energy: 0.339 (S_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: 251 Temperature: 1.050000 Total energy: -639.364661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.364661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.877411 (E_RNA) where: Base-Base interactions energy: -425.406 where: short stacking energy: -192.757 Base-Backbone interact. energy: -1.056 local terms energy: -213.415434 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -595.664465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.664465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.238074 (E_RNA) where: Base-Base interactions energy: -402.428 where: short stacking energy: -170.440 Base-Backbone interact. energy: 1.205 local terms energy: -195.014964 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -554.973075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.973075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.248671 (E_RNA) where: Base-Base interactions energy: -337.653 where: short stacking energy: -126.303 Base-Backbone interact. energy: -0.714 local terms energy: -216.882276 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -529.191337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.191337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.049679 (E_RNA) where: Base-Base interactions energy: -343.511 where: short stacking energy: -139.859 Base-Backbone interact. energy: -0.205 local terms energy: -186.333824 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -427.349342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.349342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.500165 (E_RNA) where: Base-Base interactions energy: -261.832 where: short stacking energy: -123.853 Base-Backbone interact. energy: -1.397 local terms energy: -164.270975 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.151 (S_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: 251 Temperature: 1.300000 Total energy: -354.411778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.411778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.735577 (E_RNA) where: Base-Base interactions energy: -207.011 where: short stacking energy: -97.839 Base-Backbone interact. energy: 1.856 local terms energy: -149.580558 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -348.971453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.971453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.017390 (E_RNA) where: Base-Base interactions energy: -204.636 where: short stacking energy: -101.408 Base-Backbone interact. energy: -1.445 local terms energy: -143.936306 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -9.778 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. 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: -816.058973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.058973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.068213 (E_RNA) where: Base-Base interactions energy: -564.188 where: short stacking energy: -233.843 Base-Backbone interact. energy: 0.608 local terms energy: -252.487771 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -65.396 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -789.234877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.234877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.692739 (E_RNA) where: Base-Base interactions energy: -543.704 where: short stacking energy: -214.834 Base-Backbone interact. energy: -1.850 local terms energy: -244.138527 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -59.380 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -60.523 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -715.493321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.493321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.559875 (E_RNA) where: Base-Base interactions energy: -482.905 where: short stacking energy: -201.179 Base-Backbone interact. energy: -1.591 local terms energy: -231.064315 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: 0.067 (S_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: 252 Temperature: 1.050000 Total energy: -633.276574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.276574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.736294 (E_RNA) where: Base-Base interactions energy: -411.939 where: short stacking energy: -169.188 Base-Backbone interact. energy: 0.345 local terms energy: -222.142671 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -53.374 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.460 (S_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: 252 Temperature: 1.100000 Total energy: -588.785473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.785473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.972752 (E_RNA) where: Base-Base interactions energy: -391.713 where: short stacking energy: -179.049 Base-Backbone interact. energy: -2.046 local terms energy: -195.214249 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -577.774151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.774151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.414270 (E_RNA) where: Base-Base interactions energy: -381.203 where: short stacking energy: -149.306 Base-Backbone interact. energy: -1.769 local terms energy: -195.442485 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -543.509182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.509182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.767553 (E_RNA) where: Base-Base interactions energy: -338.104 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.769 local terms energy: -204.894698 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -423.246778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.246778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.634833 (E_RNA) where: Base-Base interactions energy: -246.111 where: short stacking energy: -109.618 Base-Backbone interact. energy: 5.195 local terms energy: -182.719037 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 0.388 (S_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: 252 Temperature: 1.300000 Total energy: -386.683070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.683070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.103280 (E_RNA) where: Base-Base interactions energy: -228.306 where: short stacking energy: -121.541 Base-Backbone interact. energy: -0.451 local terms energy: -162.346032 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -366.301672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.301672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.630602 (E_RNA) where: Base-Base interactions energy: -223.394 where: short stacking energy: -109.913 Base-Backbone interact. energy: 0.102 local terms energy: -147.338997 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. 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: -819.101666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.101666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.157480 (E_RNA) where: Base-Base interactions energy: -570.086 where: short stacking energy: -236.611 Base-Backbone interact. energy: 2.772 local terms energy: -251.843286 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -68.484 Dist. restrs. and SS energy: 0.056 (S_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: 253 Temperature: 0.950000 Total energy: -782.528071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.528071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.658886 (E_RNA) where: Base-Base interactions energy: -544.470 where: short stacking energy: -205.405 Base-Backbone interact. energy: -0.935 local terms energy: -238.253977 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -61.301 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -718.779220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.779220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.018054 (E_RNA) where: Base-Base interactions energy: -481.980 where: short stacking energy: -210.152 Base-Backbone interact. energy: 1.490 local terms energy: -239.527402 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 1.239 (S_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: 253 Temperature: 1.050000 Total energy: -610.581812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.581812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.113501 (E_RNA) where: Base-Base interactions energy: -398.935 where: short stacking energy: -170.353 Base-Backbone interact. energy: -1.160 local terms energy: -211.018514 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.532 (S_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: 253 Temperature: 1.100000 Total energy: -615.689973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.689973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.887714 (E_RNA) where: Base-Base interactions energy: -406.849 where: short stacking energy: -183.363 Base-Backbone interact. energy: -0.032 local terms energy: -209.006740 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 0.198 (S_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: 253 Temperature: 1.150000 Total energy: -541.108199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.108199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.553329 (E_RNA) where: Base-Base interactions energy: -339.444 where: short stacking energy: -150.411 Base-Backbone interact. energy: -2.115 local terms energy: -200.993364 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 1.445 (S_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: 253 Temperature: 1.200000 Total energy: -556.949740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.949740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.000220 (E_RNA) where: Base-Base interactions energy: -368.133 where: short stacking energy: -149.998 Base-Backbone interact. energy: -0.718 local terms energy: -188.148999 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. 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: -398.034166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.034166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.266901 (E_RNA) where: Base-Base interactions energy: -224.205 where: short stacking energy: -88.882 Base-Backbone interact. energy: 0.084 local terms energy: -174.145777 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -8.338 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -418.609949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.609949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.440602 (E_RNA) where: Base-Base interactions energy: -247.702 where: short stacking energy: -99.913 Base-Backbone interact. energy: -0.525 local terms energy: -171.213338 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -412.561702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.561702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.220266 (E_RNA) where: Base-Base interactions energy: -248.234 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.354 local terms energy: -165.631475 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -13.743 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. 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: -813.244478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.244478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.892207 (E_RNA) where: Base-Base interactions energy: -552.108 where: short stacking energy: -243.988 Base-Backbone interact. energy: -0.589 local terms energy: -261.195086 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -58.190 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -68.948 Dist. restrs. and SS energy: 0.648 (S_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: 254 Temperature: 0.950000 Total energy: -785.506415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.506415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.500616 (E_RNA) where: Base-Base interactions energy: -540.519 where: short stacking energy: -220.561 Base-Backbone interact. energy: 0.906 local terms energy: -246.888165 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -59.664 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -703.556946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.556946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.079302 (E_RNA) where: Base-Base interactions energy: -477.568 where: short stacking energy: -211.497 Base-Backbone interact. energy: -0.268 local terms energy: -226.243935 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.522 (S_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: 254 Temperature: 1.050000 Total energy: -590.080423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.080423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.814331 (E_RNA) where: Base-Base interactions energy: -385.635 where: short stacking energy: -177.919 Base-Backbone interact. energy: -0.608 local terms energy: -204.570707 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.734 (S_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: 254 Temperature: 1.100000 Total energy: -630.034679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.034679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.590668 (E_RNA) where: Base-Base interactions energy: -421.747 where: short stacking energy: -184.518 Base-Backbone interact. energy: -0.151 local terms energy: -208.692285 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 0.556 (S_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: 254 Temperature: 1.150000 Total energy: -549.346105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.346105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.420138 (E_RNA) where: Base-Base interactions energy: -353.402 where: short stacking energy: -164.518 Base-Backbone interact. energy: 1.765 local terms energy: -198.782921 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 1.074 (S_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: 254 Temperature: 1.200000 Total energy: -583.966600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.966600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.406989 (E_RNA) where: Base-Base interactions energy: -377.914 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.141 local terms energy: -206.352594 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. 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: -397.019798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.019798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.695533 (E_RNA) where: Base-Base interactions energy: -241.692 where: short stacking energy: -118.008 Base-Backbone interact. energy: 2.403 local terms energy: -158.406476 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -411.321721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.321721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.211382 (E_RNA) where: Base-Base interactions energy: -246.638 where: short stacking energy: -115.197 Base-Backbone interact. energy: -0.507 local terms energy: -165.066547 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -397.886659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.886659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.167232 (E_RNA) where: Base-Base interactions energy: -247.420 where: short stacking energy: -99.200 Base-Backbone interact. energy: 1.742 local terms energy: -152.488470 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. 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: -823.271396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.271396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.541780 (E_RNA) where: Base-Base interactions energy: -567.486 where: short stacking energy: -239.420 Base-Backbone interact. energy: -0.949 local terms energy: -255.106229 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -70.661 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -776.885151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.885151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.853372 (E_RNA) where: Base-Base interactions energy: -549.264 where: short stacking energy: -214.731 Base-Backbone interact. energy: -1.541 local terms energy: -227.048113 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -700.773986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.773986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.846114 (E_RNA) where: Base-Base interactions energy: -483.329 where: short stacking energy: -188.376 Base-Backbone interact. energy: -1.136 local terms energy: -216.380865 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.072 (S_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: 255 Temperature: 1.050000 Total energy: -624.740785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.740785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.096047 (E_RNA) where: Base-Base interactions energy: -403.953 where: short stacking energy: -180.403 Base-Backbone interact. energy: 4.501 local terms energy: -225.644408 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.355 (S_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: 255 Temperature: 1.100000 Total energy: -581.247925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.247925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434729 (E_RNA) where: Base-Base interactions energy: -386.141 where: short stacking energy: -165.000 Base-Backbone interact. energy: 0.894 local terms energy: -196.188266 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -587.457580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.457580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.307619 (E_RNA) where: Base-Base interactions energy: -383.642 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.495 local terms energy: -204.169963 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -549.037275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.037275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.291245 (E_RNA) where: Base-Base interactions energy: -358.885 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.671 local terms energy: -189.735386 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -439.910458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.910458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.490664 (E_RNA) where: Base-Base interactions energy: -266.284 where: short stacking energy: -122.342 Base-Backbone interact. energy: 0.613 local terms energy: -174.819610 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -372.481076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.481076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.063368 (E_RNA) where: Base-Base interactions energy: -223.607 where: short stacking energy: -115.518 Base-Backbone interact. energy: 0.092 local terms energy: -149.547805 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -365.667356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.667356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.352270 (E_RNA) where: Base-Base interactions energy: -233.304 where: short stacking energy: -94.131 Base-Backbone interact. energy: -1.158 local terms energy: -131.890199 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. 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: -818.228981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.228981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.026120 (E_RNA) where: Base-Base interactions energy: -574.808 where: short stacking energy: -244.817 Base-Backbone interact. energy: -0.884 local terms energy: -243.334343 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -73.055 Dist. restrs. and SS energy: 0.797 (S_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: 256 Temperature: 0.950000 Total energy: -782.501618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.501618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.812358 (E_RNA) where: Base-Base interactions energy: -543.340 where: short stacking energy: -232.049 Base-Backbone interact. energy: 2.968 local terms energy: -242.440117 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -63.416 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -732.632298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.632298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.818837 (E_RNA) where: Base-Base interactions energy: -494.370 where: short stacking energy: -209.045 Base-Backbone interact. energy: -0.975 local terms energy: -237.474195 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -59.471 Dist. restrs. and SS energy: 0.187 (S_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: 256 Temperature: 1.050000 Total energy: -620.117280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.117280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.563396 (E_RNA) where: Base-Base interactions energy: -409.863 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.680 local terms energy: -210.020023 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -596.843814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.843814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.044773 (E_RNA) where: Base-Base interactions energy: -387.226 where: short stacking energy: -182.377 Base-Backbone interact. energy: 0.295 local terms energy: -212.114068 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -552.147871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.147871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.031952 (E_RNA) where: Base-Base interactions energy: -354.336 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.122 local terms energy: -198.574520 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -528.594393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.594393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.858351 (E_RNA) where: Base-Base interactions energy: -351.965 where: short stacking energy: -163.551 Base-Backbone interact. energy: -2.250 local terms energy: -174.643576 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -456.790836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.790836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.478512 (E_RNA) where: Base-Base interactions energy: -280.818 where: short stacking energy: -118.011 Base-Backbone interact. energy: -0.426 local terms energy: -176.234523 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -378.278431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.278431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.534613 (E_RNA) where: Base-Base interactions energy: -213.175 where: short stacking energy: -96.515 Base-Backbone interact. energy: 0.953 local terms energy: -166.312350 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -11.282 Dist. restrs. and SS energy: 0.256 (S_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: 256 Temperature: 1.350000 Total energy: -347.256587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.256587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.654260 (E_RNA) where: Base-Base interactions energy: -191.355 where: short stacking energy: -85.694 Base-Backbone interact. energy: -1.039 local terms energy: -155.260234 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -2.350 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. 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: -822.677707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.677707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.333684 (E_RNA) where: Base-Base interactions energy: -558.134 where: short stacking energy: -244.309 Base-Backbone interact. energy: 0.365 local terms energy: -265.564223 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -71.723 Dist. restrs. and SS energy: 0.656 (S_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: 257 Temperature: 0.950000 Total energy: -784.524849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.524849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.765954 (E_RNA) where: Base-Base interactions energy: -537.380 where: short stacking energy: -222.737 Base-Backbone interact. energy: -1.425 local terms energy: -245.960721 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -67.599 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -693.774306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.774306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.104470 (E_RNA) where: Base-Base interactions energy: -469.362 where: short stacking energy: -198.745 Base-Backbone interact. energy: -0.274 local terms energy: -224.468410 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -616.594896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.594896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.834495 (E_RNA) where: Base-Base interactions energy: -402.591 where: short stacking energy: -190.531 Base-Backbone interact. energy: -0.851 local terms energy: -213.392264 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.240 (S_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: 257 Temperature: 1.100000 Total energy: -627.021828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.021828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.327561 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -178.154 Base-Backbone interact. energy: -4.196 local terms energy: -206.620152 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. 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: -558.101768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.101768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.468127 (E_RNA) where: Base-Base interactions energy: -369.262 where: short stacking energy: -153.696 Base-Backbone interact. energy: 0.149 local terms energy: -189.355431 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -497.405715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.405715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.294031 (E_RNA) where: Base-Base interactions energy: -312.169 where: short stacking energy: -131.930 Base-Backbone interact. energy: 1.401 local terms energy: -189.526280 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. 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: -443.764611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.764611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.928942 (E_RNA) where: Base-Base interactions energy: -274.481 where: short stacking energy: -110.004 Base-Backbone interact. energy: -2.655 local terms energy: -166.792138 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -417.752778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.752778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.239867 (E_RNA) where: Base-Base interactions energy: -259.127 where: short stacking energy: -111.248 Base-Backbone interact. energy: -1.491 local terms energy: -157.622656 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.487 (S_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: 257 Temperature: 1.350000 Total energy: -393.599080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.599080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.977349 (E_RNA) where: Base-Base interactions energy: -252.671 where: short stacking energy: -128.174 Base-Backbone interact. energy: 1.890 local terms energy: -144.196152 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -17.637 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -835.680696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.680696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.761747 (E_RNA) where: Base-Base interactions energy: -569.096 where: short stacking energy: -243.399 Base-Backbone interact. energy: -1.236 local terms energy: -265.429919 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -61.087 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -68.903 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -784.678126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.678126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.063369 (E_RNA) where: Base-Base interactions energy: -531.079 where: short stacking energy: -226.147 Base-Backbone interact. energy: -3.475 local terms energy: -250.509310 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -63.720 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -716.213398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.213398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.445714 (E_RNA) where: Base-Base interactions energy: -486.199 where: short stacking energy: -209.440 Base-Backbone interact. energy: 0.426 local terms energy: -230.672993 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -57.840 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -652.591788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.591788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.441332 (E_RNA) where: Base-Base interactions energy: -410.156 where: short stacking energy: -183.672 Base-Backbone interact. energy: -2.792 local terms energy: -241.493794 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 1.850 (S_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: 258 Temperature: 1.100000 Total energy: -591.080017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.080017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.296752 (E_RNA) where: Base-Base interactions energy: -373.579 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.637 local terms energy: -217.080638 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -561.555947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.555947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.775126 (E_RNA) where: Base-Base interactions energy: -364.068 where: short stacking energy: -173.055 Base-Backbone interact. energy: -0.152 local terms energy: -197.555018 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -522.797521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.797521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.109009 (E_RNA) where: Base-Base interactions energy: -347.776 where: short stacking energy: -142.786 Base-Backbone interact. energy: 0.325 local terms energy: -175.658427 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. 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: -404.611811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.611811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.019239 (E_RNA) where: Base-Base interactions energy: -231.929 where: short stacking energy: -118.494 Base-Backbone interact. energy: -0.755 local terms energy: -172.335371 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -401.799566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.799566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.777747 (E_RNA) where: Base-Base interactions energy: -241.868 where: short stacking energy: -107.259 Base-Backbone interact. energy: -0.423 local terms energy: -162.486379 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 2.978 (S_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: 258 Temperature: 1.350000 Total energy: -307.828336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.828336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.689093 (E_RNA) where: Base-Base interactions energy: -162.986 where: short stacking energy: -88.426 Base-Backbone interact. energy: -0.716 local terms energy: -151.986172 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -11.162 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -821.211409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.211409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.408576 (E_RNA) where: Base-Base interactions energy: -560.750 where: short stacking energy: -233.525 Base-Backbone interact. energy: -0.655 local terms energy: -260.002850 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -66.195 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -770.261445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.261445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.385961 (E_RNA) where: Base-Base interactions energy: -529.485 where: short stacking energy: -217.250 Base-Backbone interact. energy: -2.226 local terms energy: -238.674238 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -58.168 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -727.637548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.637548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.146528 (E_RNA) where: Base-Base interactions energy: -500.272 where: short stacking energy: -227.290 Base-Backbone interact. energy: 0.418 local terms energy: -228.292357 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -52.940 Dist. restrs. and SS energy: 0.509 (S_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: 259 Temperature: 1.050000 Total energy: -631.794188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.794188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.174527 (E_RNA) where: Base-Base interactions energy: -406.977 where: short stacking energy: -191.708 Base-Backbone interact. energy: -2.402 local terms energy: -222.795091 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -638.695321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.695321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.834602 (E_RNA) where: Base-Base interactions energy: -419.575 where: short stacking energy: -182.434 Base-Backbone interact. energy: 0.465 local terms energy: -219.724003 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -52.963 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -575.101773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.101773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.384616 (E_RNA) where: Base-Base interactions energy: -376.425 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.822 local terms energy: -198.137482 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -530.855112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.855112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.073447 (E_RNA) where: Base-Base interactions energy: -334.500 where: short stacking energy: -144.920 Base-Backbone interact. energy: -1.366 local terms energy: -195.207630 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. 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: -398.257399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.257399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.515375 (E_RNA) where: Base-Base interactions energy: -227.939 where: short stacking energy: -117.832 Base-Backbone interact. energy: -0.825 local terms energy: -169.751248 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -407.580507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.580507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.732634 (E_RNA) where: Base-Base interactions energy: -247.320 where: short stacking energy: -104.459 Base-Backbone interact. energy: 2.321 local terms energy: -162.733919 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 0.152 (S_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: 259 Temperature: 1.350000 Total energy: -365.092316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.092316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.508055 (E_RNA) where: Base-Base interactions energy: -214.126 where: short stacking energy: -96.723 Base-Backbone interact. energy: -0.411 local terms energy: -150.970470 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. 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: -822.443328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.443328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.543895 (E_RNA) where: Base-Base interactions energy: -552.615 where: short stacking energy: -236.008 Base-Backbone interact. energy: 0.490 local terms energy: -270.419765 where: bonds (distance) C4'-P energy: -54.675 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -56.253 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -67.300 Dist. restrs. and SS energy: 0.101 (S_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: 260 Temperature: 0.950000 Total energy: -778.898204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.898204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.987399 (E_RNA) where: Base-Base interactions energy: -530.018 where: short stacking energy: -199.912 Base-Backbone interact. energy: -2.237 local terms energy: -247.732046 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -714.731619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.731619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.791984 (E_RNA) where: Base-Base interactions energy: -491.053 where: short stacking energy: -196.087 Base-Backbone interact. energy: 0.666 local terms energy: -224.404426 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.060 (S_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: 260 Temperature: 1.050000 Total energy: -661.225146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.225146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.264542 (E_RNA) where: Base-Base interactions energy: -441.450 where: short stacking energy: -181.510 Base-Backbone interact. energy: -0.538 local terms energy: -219.275896 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -55.572 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -649.870539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.870539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.149549 (E_RNA) where: Base-Base interactions energy: -436.345 where: short stacking energy: -178.136 Base-Backbone interact. energy: 2.405 local terms energy: -216.209589 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -565.973654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.973654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.189444 (E_RNA) where: Base-Base interactions energy: -362.176 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.373 local terms energy: -203.639912 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -537.342013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.342013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.139167 (E_RNA) where: Base-Base interactions energy: -357.685 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.233 local terms energy: -180.221043 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. 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: -402.158813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.158813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.527699 (E_RNA) where: Base-Base interactions energy: -219.721 where: short stacking energy: -114.875 Base-Backbone interact. energy: -0.355 local terms energy: -182.451492 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -384.015203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.015203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.767806 (E_RNA) where: Base-Base interactions energy: -233.593 where: short stacking energy: -106.207 Base-Backbone interact. energy: -0.262 local terms energy: -150.913205 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 0.753 (S_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: 260 Temperature: 1.350000 Total energy: -401.556423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.556423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.762053 (E_RNA) where: Base-Base interactions energy: -236.542 where: short stacking energy: -109.277 Base-Backbone interact. energy: -1.867 local terms energy: -164.352144 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. 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: -826.671495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.671495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.819276 (E_RNA) where: Base-Base interactions energy: -565.327 where: short stacking energy: -242.374 Base-Backbone interact. energy: -0.791 local terms energy: -260.700776 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -67.718 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -783.560952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.560952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.541968 (E_RNA) where: Base-Base interactions energy: -541.009 where: short stacking energy: -225.083 Base-Backbone interact. energy: -2.887 local terms energy: -240.645884 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -62.236 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -714.587222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.587222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.959362 (E_RNA) where: Base-Base interactions energy: -490.960 where: short stacking energy: -190.546 Base-Backbone interact. energy: -0.656 local terms energy: -223.342653 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -649.126038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.126038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.229757 (E_RNA) where: Base-Base interactions energy: -445.081 where: short stacking energy: -192.401 Base-Backbone interact. energy: -0.924 local terms energy: -203.224693 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.104 (S_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: 261 Temperature: 1.100000 Total energy: -625.994820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.994820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.620966 (E_RNA) where: Base-Base interactions energy: -404.588 where: short stacking energy: -186.438 Base-Backbone interact. energy: 2.192 local terms energy: -224.225107 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.626 (S_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: 261 Temperature: 1.150000 Total energy: -572.731548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.731548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.072571 (E_RNA) where: Base-Base interactions energy: -351.369 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.201 local terms energy: -221.502418 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -527.898426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.898426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.130404 (E_RNA) where: Base-Base interactions energy: -350.243 where: short stacking energy: -139.192 Base-Backbone interact. energy: -1.085 local terms energy: -176.802073 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -32.005 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -452.121432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.121432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.993471 (E_RNA) where: Base-Base interactions energy: -270.608 where: short stacking energy: -132.381 Base-Backbone interact. energy: -0.928 local terms energy: -182.458235 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -380.408635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.408635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.941552 (E_RNA) where: Base-Base interactions energy: -236.740 where: short stacking energy: -118.265 Base-Backbone interact. energy: -1.016 local terms energy: -143.185484 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.533 (S_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: 261 Temperature: 1.350000 Total energy: -400.272268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.272268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.278657 (E_RNA) where: Base-Base interactions energy: -235.135 where: short stacking energy: -131.417 Base-Backbone interact. energy: -0.404 local terms energy: -165.739597 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -801.527407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.527407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.831785 (E_RNA) where: Base-Base interactions energy: -543.162 where: short stacking energy: -233.612 Base-Backbone interact. energy: -1.308 local terms energy: -257.361697 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -65.622 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -772.143086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.143086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.870122 (E_RNA) where: Base-Base interactions energy: -541.465 where: short stacking energy: -209.076 Base-Backbone interact. energy: 0.423 local terms energy: -231.827948 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -58.465 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -688.636755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.636755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.939286 (E_RNA) where: Base-Base interactions energy: -455.524 where: short stacking energy: -187.554 Base-Backbone interact. energy: -0.002 local terms energy: -233.412817 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -645.412935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.412935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.605042 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -177.416 Base-Backbone interact. energy: -0.968 local terms energy: -237.922197 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: 0.192 (S_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: 262 Temperature: 1.100000 Total energy: -634.013472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.013472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.456264 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -192.439 Base-Backbone interact. energy: -0.938 local terms energy: -213.104210 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.443 (S_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: 262 Temperature: 1.150000 Total energy: -561.354077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.354077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.565761 (E_RNA) where: Base-Base interactions energy: -353.024 where: short stacking energy: -151.440 Base-Backbone interact. energy: 0.292 local terms energy: -208.832783 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -545.377764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.377764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.911695 (E_RNA) where: Base-Base interactions energy: -345.739 where: short stacking energy: -138.003 Base-Backbone interact. energy: 0.873 local terms energy: -201.045015 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -459.664024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.664024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.255679 (E_RNA) where: Base-Base interactions energy: -281.310 where: short stacking energy: -130.419 Base-Backbone interact. energy: 0.367 local terms energy: -180.312435 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 1.592 (S_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: 262 Temperature: 1.300000 Total energy: -375.894245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.894245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.966928 (E_RNA) where: Base-Base interactions energy: -228.468 where: short stacking energy: -114.502 Base-Backbone interact. energy: -0.039 local terms energy: -147.459923 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -11.123 Dist. restrs. and SS energy: 0.073 (S_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: 262 Temperature: 1.350000 Total energy: -315.918885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.918885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.964299 (E_RNA) where: Base-Base interactions energy: -174.515 where: short stacking energy: -77.150 Base-Backbone interact. energy: 0.260 local terms energy: -142.709416 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -1.783 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -825.314111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.314111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.020200 (E_RNA) where: Base-Base interactions energy: -572.194 where: short stacking energy: -234.770 Base-Backbone interact. energy: 2.163 local terms energy: -255.989653 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -68.567 Dist. restrs. and SS energy: 0.706 (S_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: -774.289611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.289611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.340132 (E_RNA) where: Base-Base interactions energy: -537.486 where: short stacking energy: -220.026 Base-Backbone interact. energy: -1.125 local terms energy: -235.728887 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -56.304 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -60.277 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -689.718822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.718822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.327155 (E_RNA) where: Base-Base interactions energy: -464.146 where: short stacking energy: -194.396 Base-Backbone interact. energy: 0.915 local terms energy: -227.096427 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -648.334176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.334176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.359139 (E_RNA) where: Base-Base interactions energy: -421.614 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.003 local terms energy: -226.742216 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.025 (S_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: 263 Temperature: 1.100000 Total energy: -601.846155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.846155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.273272 (E_RNA) where: Base-Base interactions energy: -377.825 where: short stacking energy: -160.801 Base-Backbone interact. energy: 1.476 local terms energy: -225.925097 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -561.847443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.847443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.387237 (E_RNA) where: Base-Base interactions energy: -371.323 where: short stacking energy: -156.015 Base-Backbone interact. energy: 0.418 local terms energy: -191.482890 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -555.642038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.642038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.107526 (E_RNA) where: Base-Base interactions energy: -352.470 where: short stacking energy: -150.046 Base-Backbone interact. energy: -0.398 local terms energy: -203.239368 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -431.176083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.176083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.463540 (E_RNA) where: Base-Base interactions energy: -257.832 where: short stacking energy: -130.179 Base-Backbone interact. energy: 2.577 local terms energy: -176.208611 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -459.777977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.777977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.508532 (E_RNA) where: Base-Base interactions energy: -290.375 where: short stacking energy: -133.171 Base-Backbone interact. energy: -0.699 local terms energy: -169.433674 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -17.929 Dist. restrs. and SS energy: 0.731 (S_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: 263 Temperature: 1.350000 Total energy: -305.098686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.098686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.031220 (E_RNA) where: Base-Base interactions energy: -161.061 where: short stacking energy: -77.047 Base-Backbone interact. energy: -0.051 local terms energy: -149.919982 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -1.734 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -831.851906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.851906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.201993 (E_RNA) where: Base-Base interactions energy: -567.077 where: short stacking energy: -230.967 Base-Backbone interact. energy: -0.654 local terms energy: -264.470844 where: bonds (distance) C4'-P energy: -56.772 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -56.920 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -66.689 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -776.118138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.118138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.566857 (E_RNA) where: Base-Base interactions energy: -533.811 where: short stacking energy: -220.385 Base-Backbone interact. energy: -0.319 local terms energy: -242.437260 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -62.490 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -638.621407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.621407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.642415 (E_RNA) where: Base-Base interactions energy: -423.017 where: short stacking energy: -180.307 Base-Backbone interact. energy: -0.941 local terms energy: -214.684387 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -685.539269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.539269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.864422 (E_RNA) where: Base-Base interactions energy: -469.171 where: short stacking energy: -194.022 Base-Backbone interact. energy: 2.051 local terms energy: -218.744419 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.325 (S_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: 264 Temperature: 1.100000 Total energy: -606.154475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.154475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.594091 (E_RNA) where: Base-Base interactions energy: -379.281 where: short stacking energy: -168.316 Base-Backbone interact. energy: 1.992 local terms energy: -229.305715 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -39.352 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -560.594960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.594960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.882115 (E_RNA) where: Base-Base interactions energy: -356.109 where: short stacking energy: -147.688 Base-Backbone interact. energy: -1.716 local terms energy: -203.057201 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -538.249464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.249464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.289720 (E_RNA) where: Base-Base interactions energy: -346.494 where: short stacking energy: -145.602 Base-Backbone interact. energy: -0.237 local terms energy: -191.558332 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -380.480604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.480604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.600833 (E_RNA) where: Base-Base interactions energy: -199.894 where: short stacking energy: -100.823 Base-Backbone interact. energy: 1.165 local terms energy: -181.871882 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -14.900 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -445.947628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.947628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.168912 (E_RNA) where: Base-Base interactions energy: -267.417 where: short stacking energy: -119.168 Base-Backbone interact. energy: -0.638 local terms energy: -178.113763 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -28.544 Dist. restrs. and SS energy: 0.221 (S_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: 264 Temperature: 1.350000 Total energy: -302.925630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.925630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.499513 (E_RNA) where: Base-Base interactions energy: -147.588 where: short stacking energy: -85.492 Base-Backbone interact. energy: 1.096 local terms energy: -159.007592 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: 0.412 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -829.756561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.756561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.829185 (E_RNA) where: Base-Base interactions energy: -572.245 where: short stacking energy: -230.038 Base-Backbone interact. energy: -0.570 local terms energy: -257.014753 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -59.644 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -67.414 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -775.385891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.385891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.424712 (E_RNA) where: Base-Base interactions energy: -535.824 where: short stacking energy: -228.476 Base-Backbone interact. energy: 1.448 local terms energy: -241.049127 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -664.334383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.334383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.262998 (E_RNA) where: Base-Base interactions energy: -442.389 where: short stacking energy: -194.145 Base-Backbone interact. energy: -0.569 local terms energy: -222.305205 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -671.557607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.557607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.081122 (E_RNA) where: Base-Base interactions energy: -458.021 where: short stacking energy: -182.192 Base-Backbone interact. energy: -0.598 local terms energy: -213.461971 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.524 (S_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: 265 Temperature: 1.100000 Total energy: -606.077137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.077137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.026881 (E_RNA) where: Base-Base interactions energy: -389.455 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.040 local terms energy: -217.531486 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -539.172273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.172273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.306702 (E_RNA) where: Base-Base interactions energy: -351.230 where: short stacking energy: -148.809 Base-Backbone interact. energy: -0.521 local terms energy: -187.556327 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -532.102234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.102234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.265978 (E_RNA) where: Base-Base interactions energy: -338.559 where: short stacking energy: -135.653 Base-Backbone interact. energy: 0.103 local terms energy: -194.809559 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -480.881606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.881606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.187961 (E_RNA) where: Base-Base interactions energy: -295.881 where: short stacking energy: -132.247 Base-Backbone interact. energy: -0.536 local terms energy: -184.770356 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 0.306 (S_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: 265 Temperature: 1.300000 Total energy: -365.249252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.249252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.477490 (E_RNA) where: Base-Base interactions energy: -207.551 where: short stacking energy: -84.722 Base-Backbone interact. energy: -1.698 local terms energy: -156.228429 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -7.180 Dist. restrs. and SS energy: 0.228 (S_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: 265 Temperature: 1.350000 Total energy: -315.084976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.084976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.930156 (E_RNA) where: Base-Base interactions energy: -169.277 where: short stacking energy: -79.111 Base-Backbone interact. energy: -0.151 local terms energy: -151.501887 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -826.177018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.177018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.596019 (E_RNA) where: Base-Base interactions energy: -556.022 where: short stacking energy: -243.791 Base-Backbone interact. energy: -3.911 local terms energy: -266.662631 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -70.705 Dist. restrs. and SS energy: 0.419 (S_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: -771.213672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.213672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.482348 (E_RNA) where: Base-Base interactions energy: -516.097 where: short stacking energy: -213.486 Base-Backbone interact. energy: -1.311 local terms energy: -254.074137 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -59.355 Dist. restrs. and SS energy: 0.269 (S_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: 266 Temperature: 1.000000 Total energy: -706.497480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.497480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.427371 (E_RNA) where: Base-Base interactions energy: -478.278 where: short stacking energy: -194.478 Base-Backbone interact. energy: -0.938 local terms energy: -228.210656 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -53.399 Dist. restrs. and SS energy: 0.930 (S_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: 266 Temperature: 1.050000 Total energy: -680.115511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.115511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.023380 (E_RNA) where: Base-Base interactions energy: -449.480 where: short stacking energy: -190.206 Base-Backbone interact. energy: -2.248 local terms energy: -229.295260 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -55.336 Dist. restrs. and SS energy: 0.908 (S_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: 266 Temperature: 1.100000 Total energy: -641.155619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.155619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.673782 (E_RNA) where: Base-Base interactions energy: -425.944 where: short stacking energy: -164.686 Base-Backbone interact. energy: -1.024 local terms energy: -215.706104 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -556.874944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.874944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.177542 (E_RNA) where: Base-Base interactions energy: -352.259 where: short stacking energy: -160.294 Base-Backbone interact. energy: 0.018 local terms energy: -204.936530 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -473.520722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.520722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.086333 (E_RNA) where: Base-Base interactions energy: -286.811 where: short stacking energy: -140.573 Base-Backbone interact. energy: -0.912 local terms energy: -186.363448 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -458.848853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.848853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.530346 (E_RNA) where: Base-Base interactions energy: -276.444 where: short stacking energy: -133.053 Base-Backbone interact. energy: 0.709 local terms energy: -183.794842 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.681 (S_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: 266 Temperature: 1.300000 Total energy: -361.794113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.794113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.867802 (E_RNA) where: Base-Base interactions energy: -211.138 where: short stacking energy: -70.913 Base-Backbone interact. energy: -0.990 local terms energy: -150.739667 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -2.435 Dist. restrs. and SS energy: 1.074 (S_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: -337.857327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.857327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.942464 (E_RNA) where: Base-Base interactions energy: -208.342 where: short stacking energy: -99.926 Base-Backbone interact. energy: -0.792 local terms energy: -129.808408 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -815.875637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.875637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.947749 (E_RNA) where: Base-Base interactions energy: -556.515 where: short stacking energy: -236.857 Base-Backbone interact. energy: -2.357 local terms energy: -257.076100 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -68.585 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -783.499552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.499552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.736101 (E_RNA) where: Base-Base interactions energy: -539.389 where: short stacking energy: -227.188 Base-Backbone interact. energy: -1.296 local terms energy: -243.051354 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -61.404 Dist. restrs. and SS energy: 0.237 (S_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: 267 Temperature: 1.000000 Total energy: -694.714949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.714949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.019202 (E_RNA) where: Base-Base interactions energy: -435.933 where: short stacking energy: -200.192 Base-Backbone interact. energy: -0.974 local terms energy: -258.111812 where: bonds (distance) C4'-P energy: -53.121 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -55.228 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -673.761385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.761385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.111119 (E_RNA) where: Base-Base interactions energy: -457.497 where: short stacking energy: -189.347 Base-Backbone interact. energy: 0.931 local terms energy: -217.545989 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 0.350 (S_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: 267 Temperature: 1.100000 Total energy: -660.213905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.213905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.969878 (E_RNA) where: Base-Base interactions energy: -437.902 where: short stacking energy: -179.363 Base-Backbone interact. energy: -0.726 local terms energy: -222.342176 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.756 (S_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: 267 Temperature: 1.150000 Total energy: -553.226086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.226086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.598969 (E_RNA) where: Base-Base interactions energy: -344.522 where: short stacking energy: -148.392 Base-Backbone interact. energy: -1.982 local terms energy: -207.094348 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -469.994972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.994972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.309711 (E_RNA) where: Base-Base interactions energy: -288.344 where: short stacking energy: -148.362 Base-Backbone interact. energy: 4.320 local terms energy: -186.285562 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -444.583241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.583241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.042335 (E_RNA) where: Base-Base interactions energy: -269.296 where: short stacking energy: -131.918 Base-Backbone interact. energy: -0.282 local terms energy: -175.464334 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.459 (S_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: 267 Temperature: 1.300000 Total energy: -380.032242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.032242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.225573 (E_RNA) where: Base-Base interactions energy: -216.873 where: short stacking energy: -105.304 Base-Backbone interact. energy: -0.634 local terms energy: -162.718816 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 0.193 (S_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: -349.079664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.079664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.285309 (E_RNA) where: Base-Base interactions energy: -185.745 where: short stacking energy: -95.057 Base-Backbone interact. energy: -0.525 local terms energy: -164.014865 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -813.377383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.377383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.597381 (E_RNA) where: Base-Base interactions energy: -561.757 where: short stacking energy: -231.885 Base-Backbone interact. energy: -0.918 local terms energy: -250.922200 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -72.232 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -760.289524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.289524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.338181 (E_RNA) where: Base-Base interactions energy: -524.820 where: short stacking energy: -208.860 Base-Backbone interact. energy: 2.985 local terms energy: -238.502813 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -58.359 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -707.660739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.660739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.961581 (E_RNA) where: Base-Base interactions energy: -474.053 where: short stacking energy: -194.707 Base-Backbone interact. energy: -0.946 local terms energy: -232.962638 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -683.516121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.516121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.641586 (E_RNA) where: Base-Base interactions energy: -467.105 where: short stacking energy: -198.087 Base-Backbone interact. energy: -2.438 local terms energy: -214.098001 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: 0.125 (S_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: 268 Temperature: 1.100000 Total energy: -641.478597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.478597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.885698 (E_RNA) where: Base-Base interactions energy: -443.985 where: short stacking energy: -183.188 Base-Backbone interact. energy: -1.008 local terms energy: -196.892875 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.407 (S_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: 268 Temperature: 1.150000 Total energy: -553.640029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.640029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.010846 (E_RNA) where: Base-Base interactions energy: -355.302 where: short stacking energy: -163.664 Base-Backbone interact. energy: -1.137 local terms energy: -197.572289 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -465.007218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.007218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.381365 (E_RNA) where: Base-Base interactions energy: -276.617 where: short stacking energy: -109.049 Base-Backbone interact. energy: -0.167 local terms energy: -188.597625 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -464.684056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.684056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.127517 (E_RNA) where: Base-Base interactions energy: -284.622 where: short stacking energy: -123.386 Base-Backbone interact. energy: 0.214 local terms energy: -181.719327 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 1.443 (S_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: 268 Temperature: 1.300000 Total energy: -355.045080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.045080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.605138 (E_RNA) where: Base-Base interactions energy: -204.464 where: short stacking energy: -102.259 Base-Backbone interact. energy: -1.573 local terms energy: -149.567768 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -370.383667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.383667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.630405 (E_RNA) where: Base-Base interactions energy: -200.733 where: short stacking energy: -96.908 Base-Backbone interact. energy: 1.321 local terms energy: -171.218943 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -822.470283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.470283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.872202 (E_RNA) where: Base-Base interactions energy: -557.740 where: short stacking energy: -234.917 Base-Backbone interact. energy: -2.765 local terms energy: -262.367925 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -72.185 Dist. restrs. and SS energy: 0.402 (S_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: -765.186319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.186319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.942620 (E_RNA) where: Base-Base interactions energy: -527.292 where: short stacking energy: -209.227 Base-Backbone interact. energy: -1.292 local terms energy: -237.358525 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -57.280 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -698.919747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.919747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.957390 (E_RNA) where: Base-Base interactions energy: -471.665 where: short stacking energy: -190.722 Base-Backbone interact. energy: 0.419 local terms energy: -227.711603 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -716.379469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.379469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.101706 (E_RNA) where: Base-Base interactions energy: -482.328 where: short stacking energy: -193.577 Base-Backbone interact. energy: -0.725 local terms energy: -234.048661 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -54.654 Dist. restrs. and SS energy: 0.722 (S_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: 269 Temperature: 1.100000 Total energy: -680.108165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.108165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.390993 (E_RNA) where: Base-Base interactions energy: -461.956 where: short stacking energy: -188.407 Base-Backbone interact. energy: 0.070 local terms energy: -218.505158 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.283 (S_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: 269 Temperature: 1.150000 Total energy: -548.871711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.871711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.042155 (E_RNA) where: Base-Base interactions energy: -362.573 where: short stacking energy: -168.335 Base-Backbone interact. energy: -1.392 local terms energy: -185.076576 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -493.671514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.671514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.292654 (E_RNA) where: Base-Base interactions energy: -293.251 where: short stacking energy: -118.063 Base-Backbone interact. energy: -1.302 local terms energy: -199.739128 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -471.189311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.189311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.474736 (E_RNA) where: Base-Base interactions energy: -298.492 where: short stacking energy: -131.013 Base-Backbone interact. energy: -0.250 local terms energy: -172.732341 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 0.285 (S_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: 269 Temperature: 1.300000 Total energy: -403.847200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.847200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.743350 (E_RNA) where: Base-Base interactions energy: -225.415 where: short stacking energy: -101.572 Base-Backbone interact. energy: -1.820 local terms energy: -177.509243 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -360.300525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.300525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.117798 (E_RNA) where: Base-Base interactions energy: -211.941 where: short stacking energy: -116.411 Base-Backbone interact. energy: 0.434 local terms energy: -149.611218 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -19.109 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -812.932172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.932172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.242194 (E_RNA) where: Base-Base interactions energy: -554.415 where: short stacking energy: -234.817 Base-Backbone interact. energy: -2.029 local terms energy: -256.797289 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -65.453 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -773.514063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.514063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.120289 (E_RNA) where: Base-Base interactions energy: -540.956 where: short stacking energy: -210.963 Base-Backbone interact. energy: 7.629 local terms energy: -240.792789 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -53.721 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -749.227109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.227109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.660595 (E_RNA) where: Base-Base interactions energy: -511.145 where: short stacking energy: -202.331 Base-Backbone interact. energy: 0.507 local terms energy: -239.023055 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -55.056 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -672.323116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.323116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.086820 (E_RNA) where: Base-Base interactions energy: -441.292 where: short stacking energy: -195.963 Base-Backbone interact. energy: 1.177 local terms energy: -232.971977 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.764 (S_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: 270 Temperature: 1.100000 Total energy: -689.862128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.862128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.421910 (E_RNA) where: Base-Base interactions energy: -477.503 where: short stacking energy: -210.162 Base-Backbone interact. energy: -0.663 local terms energy: -212.255188 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.560 (S_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: 270 Temperature: 1.150000 Total energy: -553.151580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.151580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.878529 (E_RNA) where: Base-Base interactions energy: -358.367 where: short stacking energy: -148.959 Base-Backbone interact. energy: -1.167 local terms energy: -194.344441 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -500.583618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.583618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.078200 (E_RNA) where: Base-Base interactions energy: -316.981 where: short stacking energy: -101.428 Base-Backbone interact. energy: -1.232 local terms energy: -182.865096 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -480.767820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.767820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.981403 (E_RNA) where: Base-Base interactions energy: -288.532 where: short stacking energy: -117.734 Base-Backbone interact. energy: -0.252 local terms energy: -192.197360 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.214 (S_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: 270 Temperature: 1.300000 Total energy: -418.166455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.166455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.398877 (E_RNA) where: Base-Base interactions energy: -244.629 where: short stacking energy: -111.978 Base-Backbone interact. energy: -0.891 local terms energy: -172.878965 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -343.440416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.440416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.759332 (E_RNA) where: Base-Base interactions energy: -203.560 where: short stacking energy: -109.288 Base-Backbone interact. energy: 0.880 local terms energy: -141.079501 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -17.458 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -825.469486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.469486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.273016 (E_RNA) where: Base-Base interactions energy: -574.464 where: short stacking energy: -241.196 Base-Backbone interact. energy: -1.064 local terms energy: -250.744907 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -70.071 Dist. restrs. and SS energy: 0.804 (S_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: 271 Temperature: 0.950000 Total energy: -781.406478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.406478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.526706 (E_RNA) where: Base-Base interactions energy: -539.080 where: short stacking energy: -219.603 Base-Backbone interact. energy: -1.771 local terms energy: -241.675609 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -755.704918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.704918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.877106 (E_RNA) where: Base-Base interactions energy: -533.407 where: short stacking energy: -211.267 Base-Backbone interact. energy: 0.887 local terms energy: -223.357296 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -58.907 Dist. restrs. and SS energy: 0.172 (S_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: 271 Temperature: 1.050000 Total energy: -673.512021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.512021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.681507 (E_RNA) where: Base-Base interactions energy: -452.117 where: short stacking energy: -194.355 Base-Backbone interact. energy: -1.488 local terms energy: -220.076509 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.169 (S_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: 271 Temperature: 1.100000 Total energy: -654.902887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.902887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.973949 (E_RNA) where: Base-Base interactions energy: -423.075 where: short stacking energy: -187.265 Base-Backbone interact. energy: -0.227 local terms energy: -232.671920 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -495.578685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.578685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.647591 (E_RNA) where: Base-Base interactions energy: -294.827 where: short stacking energy: -125.956 Base-Backbone interact. energy: -1.660 local terms energy: -199.160140 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -527.872183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.872183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.436904 (E_RNA) where: Base-Base interactions energy: -347.912 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.680 local terms energy: -179.845093 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -460.763823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.763823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.533297 (E_RNA) where: Base-Base interactions energy: -261.757 where: short stacking energy: -132.313 Base-Backbone interact. energy: -2.546 local terms energy: -197.230084 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 0.769 (S_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: 271 Temperature: 1.300000 Total energy: -416.714620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.714620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.049006 (E_RNA) where: Base-Base interactions energy: -241.881 where: short stacking energy: -115.727 Base-Backbone interact. energy: 4.392 local terms energy: -179.559995 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -331.704557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.704557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.343346 (E_RNA) where: Base-Base interactions energy: -195.768 where: short stacking energy: -74.805 Base-Backbone interact. energy: -2.302 local terms energy: -134.273226 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -812.815944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.815944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.608789 (E_RNA) where: Base-Base interactions energy: -558.587 where: short stacking energy: -228.398 Base-Backbone interact. energy: -0.689 local terms energy: -254.332833 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -65.665 Dist. restrs. and SS energy: 0.793 (S_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: 272 Temperature: 0.950000 Total energy: -784.514100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.514100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.665414 (E_RNA) where: Base-Base interactions energy: -537.391 where: short stacking energy: -190.740 Base-Backbone interact. energy: -1.611 local terms energy: -245.663645 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -761.970371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.970371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.267846 (E_RNA) where: Base-Base interactions energy: -535.744 where: short stacking energy: -208.666 Base-Backbone interact. energy: -1.343 local terms energy: -225.181055 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -55.607 Dist. restrs. and SS energy: 0.297 (S_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: 272 Temperature: 1.050000 Total energy: -668.003417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.003417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.477583 (E_RNA) where: Base-Base interactions energy: -455.653 where: short stacking energy: -188.799 Base-Backbone interact. energy: 2.559 local terms energy: -215.383212 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 0.474 (S_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: 272 Temperature: 1.100000 Total energy: -648.320246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.320246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.576851 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -175.502 Base-Backbone interact. energy: -2.111 local terms energy: -221.441482 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -515.098703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.098703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.784743 (E_RNA) where: Base-Base interactions energy: -311.084 where: short stacking energy: -135.800 Base-Backbone interact. energy: -1.124 local terms energy: -203.576156 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -537.235590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.235590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.563241 (E_RNA) where: Base-Base interactions energy: -344.134 where: short stacking energy: -145.642 Base-Backbone interact. energy: 1.457 local terms energy: -194.886153 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -449.014745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.014745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.317706 (E_RNA) where: Base-Base interactions energy: -272.286 where: short stacking energy: -134.579 Base-Backbone interact. energy: -1.516 local terms energy: -177.515825 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: 2.303 (S_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: 272 Temperature: 1.300000 Total energy: -410.264130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.264130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.652066 (E_RNA) where: Base-Base interactions energy: -242.830 where: short stacking energy: -108.452 Base-Backbone interact. energy: -0.368 local terms energy: -167.454512 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -325.512690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.512690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.893505 (E_RNA) where: Base-Base interactions energy: -201.681 where: short stacking energy: -80.378 Base-Backbone interact. energy: -0.941 local terms energy: -123.272391 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: 0.053 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -823.040440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.040440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.499623 (E_RNA) where: Base-Base interactions energy: -573.707 where: short stacking energy: -227.453 Base-Backbone interact. energy: -0.889 local terms energy: -248.903478 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -65.797 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -794.761445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.761445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.514807 (E_RNA) where: Base-Base interactions energy: -539.451 where: short stacking energy: -217.543 Base-Backbone interact. energy: -2.063 local terms energy: -254.001359 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -67.903 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -781.137746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.137746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.533410 (E_RNA) where: Base-Base interactions energy: -526.002 where: short stacking energy: -204.794 Base-Backbone interact. energy: -0.541 local terms energy: -254.990458 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -58.182 Dist. restrs. and SS energy: 0.396 (S_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: 273 Temperature: 1.050000 Total energy: -666.783366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.783366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.278856 (E_RNA) where: Base-Base interactions energy: -444.328 where: short stacking energy: -203.093 Base-Backbone interact. energy: 0.966 local terms energy: -223.916386 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.495 (S_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: 273 Temperature: 1.100000 Total energy: -683.589321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.589321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.078809 (E_RNA) where: Base-Base interactions energy: -467.962 where: short stacking energy: -185.704 Base-Backbone interact. energy: -0.852 local terms energy: -215.264724 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.489 (S_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: 273 Temperature: 1.150000 Total energy: -560.416736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.416736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.597489 (E_RNA) where: Base-Base interactions energy: -368.200 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.826 local terms energy: -191.571110 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -490.374380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.374380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.990459 (E_RNA) where: Base-Base interactions energy: -314.250 where: short stacking energy: -132.245 Base-Backbone interact. energy: -0.603 local terms energy: -177.137496 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -407.871599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.871599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.052693 (E_RNA) where: Base-Base interactions energy: -237.536 where: short stacking energy: -112.175 Base-Backbone interact. energy: -0.972 local terms energy: -171.545154 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -411.595720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.595720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.717646 (E_RNA) where: Base-Base interactions energy: -250.293 where: short stacking energy: -116.168 Base-Backbone interact. energy: -0.390 local terms energy: -161.035124 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -361.673738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.673738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.335123 (E_RNA) where: Base-Base interactions energy: -200.837 where: short stacking energy: -88.514 Base-Backbone interact. energy: -1.098 local terms energy: -161.399877 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -812.120104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.120104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.593874 (E_RNA) where: Base-Base interactions energy: -552.609 where: short stacking energy: -227.471 Base-Backbone interact. energy: 1.073 local terms energy: -261.058217 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -67.914 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -802.640658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.640658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.722189 (E_RNA) where: Base-Base interactions energy: -552.423 where: short stacking energy: -231.452 Base-Backbone interact. energy: -2.081 local terms energy: -248.218529 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -70.242 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -765.869055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.869055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.592177 (E_RNA) where: Base-Base interactions energy: -536.873 where: short stacking energy: -213.126 Base-Backbone interact. energy: -2.449 local terms energy: -227.269852 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.723 (S_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: 274 Temperature: 1.050000 Total energy: -658.740118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.740118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.170898 (E_RNA) where: Base-Base interactions energy: -439.259 where: short stacking energy: -170.146 Base-Backbone interact. energy: 7.443 local terms energy: -227.355041 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 0.431 (S_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: 274 Temperature: 1.100000 Total energy: -678.941991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.941991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.491152 (E_RNA) where: Base-Base interactions energy: -463.449 where: short stacking energy: -185.540 Base-Backbone interact. energy: -1.062 local terms energy: -214.979952 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -57.613 Dist. restrs. and SS energy: 0.549 (S_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: 274 Temperature: 1.150000 Total energy: -586.723841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.723841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.164969 (E_RNA) where: Base-Base interactions energy: -387.726 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.219 local terms energy: -199.220711 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -491.918706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.918706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.255341 (E_RNA) where: Base-Base interactions energy: -320.822 where: short stacking energy: -140.118 Base-Backbone interact. energy: -1.429 local terms energy: -170.004696 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -410.050140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.050140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.051321 (E_RNA) where: Base-Base interactions energy: -243.434 where: short stacking energy: -117.978 Base-Backbone interact. energy: -0.784 local terms energy: -165.833393 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -395.495039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.495039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.934537 (E_RNA) where: Base-Base interactions energy: -231.549 where: short stacking energy: -118.762 Base-Backbone interact. energy: -0.898 local terms energy: -163.487551 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -397.179830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.179830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.848898 (E_RNA) where: Base-Base interactions energy: -252.128 where: short stacking energy: -112.407 Base-Backbone interact. energy: -0.850 local terms energy: -144.871440 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -809.180877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.180877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.437374 (E_RNA) where: Base-Base interactions energy: -553.886 where: short stacking energy: -234.228 Base-Backbone interact. energy: -0.469 local terms energy: -255.081770 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -65.963 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -802.248469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.248469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.640296 (E_RNA) where: Base-Base interactions energy: -551.498 where: short stacking energy: -232.190 Base-Backbone interact. energy: 0.875 local terms energy: -252.016906 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -71.797 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -784.731626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.731626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.957070 (E_RNA) where: Base-Base interactions energy: -546.420 where: short stacking energy: -223.576 Base-Backbone interact. energy: -2.203 local terms energy: -236.334285 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -53.821 Dist. restrs. and SS energy: 0.225 (S_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: 275 Temperature: 1.050000 Total energy: -684.199310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.199310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.445500 (E_RNA) where: Base-Base interactions energy: -462.394 where: short stacking energy: -197.708 Base-Backbone interact. energy: -1.775 local terms energy: -220.276634 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.246 (S_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: 275 Temperature: 1.100000 Total energy: -649.295247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.295247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.360776 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -177.685 Base-Backbone interact. energy: -0.875 local terms energy: -223.837902 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.066 (S_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: 275 Temperature: 1.150000 Total energy: -563.318323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.318323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.479530 (E_RNA) where: Base-Base interactions energy: -366.904 where: short stacking energy: -149.468 Base-Backbone interact. energy: -2.730 local terms energy: -193.846018 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -475.870793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.870793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.080301 (E_RNA) where: Base-Base interactions energy: -281.704 where: short stacking energy: -116.878 Base-Backbone interact. energy: -2.273 local terms energy: -192.103389 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. 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: -403.461176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.461176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.562826 (E_RNA) where: Base-Base interactions energy: -231.258 where: short stacking energy: -112.413 Base-Backbone interact. energy: -0.783 local terms energy: -171.522180 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 0.102 (S_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: 275 Temperature: 1.300000 Total energy: -381.666470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.666470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.882359 (E_RNA) where: Base-Base interactions energy: -237.487 where: short stacking energy: -119.419 Base-Backbone interact. energy: 0.943 local terms energy: -145.338436 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -420.994325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.994325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.222366 (E_RNA) where: Base-Base interactions energy: -248.881 where: short stacking energy: -125.180 Base-Backbone interact. energy: 0.667 local terms energy: -173.008837 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -22.486 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -823.482622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.482622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.594108 (E_RNA) where: Base-Base interactions energy: -562.583 where: short stacking energy: -247.844 Base-Backbone interact. energy: -1.259 local terms energy: -259.751837 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -68.765 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -809.120462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.120462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.440683 (E_RNA) where: Base-Base interactions energy: -548.445 where: short stacking energy: -227.250 Base-Backbone interact. energy: -2.443 local terms energy: -258.552926 where: bonds (distance) C4'-P energy: -57.056 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -63.800 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -770.676438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.676438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.043183 (E_RNA) where: Base-Base interactions energy: -525.331 where: short stacking energy: -207.575 Base-Backbone interact. energy: 0.474 local terms energy: -246.186020 where: bonds (distance) C4'-P energy: -52.345 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -63.809 Dist. restrs. and SS energy: 0.367 (S_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: 276 Temperature: 1.050000 Total energy: -699.677119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.677119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.977470 (E_RNA) where: Base-Base interactions energy: -476.030 where: short stacking energy: -193.828 Base-Backbone interact. energy: 0.696 local terms energy: -224.643325 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: 0.300 (S_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: -643.055557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.055557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.420433 (E_RNA) where: Base-Base interactions energy: -421.948 where: short stacking energy: -180.500 Base-Backbone interact. energy: -1.895 local terms energy: -219.577891 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.365 (S_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: 276 Temperature: 1.150000 Total energy: -569.904287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.904287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.165816 (E_RNA) where: Base-Base interactions energy: -376.547 where: short stacking energy: -166.735 Base-Backbone interact. energy: -1.178 local terms energy: -192.440268 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -455.893006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.893006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.980851 (E_RNA) where: Base-Base interactions energy: -290.917 where: short stacking energy: -111.385 Base-Backbone interact. energy: -0.054 local terms energy: -165.009125 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. 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: -388.421783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.421783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.570192 (E_RNA) where: Base-Base interactions energy: -227.542 where: short stacking energy: -110.028 Base-Backbone interact. energy: -1.046 local terms energy: -159.983151 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -403.085183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.085183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.489754 (E_RNA) where: Base-Base interactions energy: -240.829 where: short stacking energy: -105.439 Base-Backbone interact. energy: 1.446 local terms energy: -164.106641 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.405 (S_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: 276 Temperature: 1.350000 Total energy: -353.518808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.518808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.751648 (E_RNA) where: Base-Base interactions energy: -214.670 where: short stacking energy: -94.067 Base-Backbone interact. energy: -0.591 local terms energy: -138.490467 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -7.178 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -818.597311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.597311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.332561 (E_RNA) where: Base-Base interactions energy: -557.059 where: short stacking energy: -233.114 Base-Backbone interact. energy: -3.008 local terms energy: -259.265036 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -73.095 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -809.945488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.945488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.039766 (E_RNA) where: Base-Base interactions energy: -554.030 where: short stacking energy: -236.891 Base-Backbone interact. energy: 0.385 local terms energy: -256.394869 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -70.968 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -765.915632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.915632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.256033 (E_RNA) where: Base-Base interactions energy: -534.012 where: short stacking energy: -206.225 Base-Backbone interact. energy: 5.559 local terms energy: -237.802934 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -62.536 Dist. restrs. and SS energy: 0.340 (S_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: 277 Temperature: 1.050000 Total energy: -694.700007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.700007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.312768 (E_RNA) where: Base-Base interactions energy: -480.699 where: short stacking energy: -208.942 Base-Backbone interact. energy: 0.885 local terms energy: -215.498624 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.613 (S_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: -638.256690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.256690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.660909 (E_RNA) where: Base-Base interactions energy: -414.998 where: short stacking energy: -177.166 Base-Backbone interact. energy: -0.814 local terms energy: -222.848860 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.404 (S_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: 277 Temperature: 1.150000 Total energy: -568.139860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.139860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439433 (E_RNA) where: Base-Base interactions energy: -373.798 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.471 local terms energy: -194.170546 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -501.448847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.448847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.634717 (E_RNA) where: Base-Base interactions energy: -321.609 where: short stacking energy: -142.301 Base-Backbone interact. energy: -0.316 local terms energy: -179.709412 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -418.637461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.637461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.917914 (E_RNA) where: Base-Base interactions energy: -241.298 where: short stacking energy: -124.398 Base-Backbone interact. energy: -0.300 local terms energy: -178.320482 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 1.280 (S_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: 277 Temperature: 1.300000 Total energy: -360.760428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.760428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.128884 (E_RNA) where: Base-Base interactions energy: -210.941 where: short stacking energy: -103.803 Base-Backbone interact. energy: 0.799 local terms energy: -150.986618 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 0.368 (S_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: 277 Temperature: 1.350000 Total energy: -366.942416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.942416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.752795 (E_RNA) where: Base-Base interactions energy: -223.908 where: short stacking energy: -99.462 Base-Backbone interact. energy: 1.825 local terms energy: -145.670293 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -8.827 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -834.000650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.000650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.678284 (E_RNA) where: Base-Base interactions energy: -579.678 where: short stacking energy: -250.136 Base-Backbone interact. energy: -0.600 local terms energy: -254.400478 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -68.952 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -772.419625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.419625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.669634 (E_RNA) where: Base-Base interactions energy: -537.751 where: short stacking energy: -219.418 Base-Backbone interact. energy: -0.814 local terms energy: -234.103956 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -58.986 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -761.360019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.360019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.120269 (E_RNA) where: Base-Base interactions energy: -536.137 where: short stacking energy: -199.596 Base-Backbone interact. energy: -2.283 local terms energy: -223.699803 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -53.079 Dist. restrs. and SS energy: 0.760 (S_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: 278 Temperature: 1.050000 Total energy: -670.091497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.091497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.496996 (E_RNA) where: Base-Base interactions energy: -451.397 where: short stacking energy: -183.705 Base-Backbone interact. energy: 0.346 local terms energy: -219.445478 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.405 (S_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: 278 Temperature: 1.100000 Total energy: -580.284347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.284347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.877191 (E_RNA) where: Base-Base interactions energy: -383.162 where: short stacking energy: -169.294 Base-Backbone interact. energy: -1.145 local terms energy: -197.570309 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 1.593 (S_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: -604.558067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.558067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.745098 (E_RNA) where: Base-Base interactions energy: -390.384 where: short stacking energy: -164.881 Base-Backbone interact. energy: -1.940 local terms energy: -212.420676 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -473.035760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.035760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.158312 (E_RNA) where: Base-Base interactions energy: -305.145 where: short stacking energy: -139.255 Base-Backbone interact. energy: -0.185 local terms energy: -167.828155 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -441.919221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.919221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.659083 (E_RNA) where: Base-Base interactions energy: -261.561 where: short stacking energy: -121.626 Base-Backbone interact. energy: -1.783 local terms energy: -179.314997 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 0.740 (S_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: 278 Temperature: 1.300000 Total energy: -395.162823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.162823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.460209 (E_RNA) where: Base-Base interactions energy: -232.529 where: short stacking energy: -112.532 Base-Backbone interact. energy: 0.573 local terms energy: -163.504759 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 0.297 (S_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: 278 Temperature: 1.350000 Total energy: -368.026806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.026806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.361337 (E_RNA) where: Base-Base interactions energy: -214.070 where: short stacking energy: -116.056 Base-Backbone interact. energy: -0.412 local terms energy: -153.879027 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -804.502905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.502905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.338360 (E_RNA) where: Base-Base interactions energy: -558.019 where: short stacking energy: -229.651 Base-Backbone interact. energy: 1.917 local terms energy: -249.235608 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: 0.835 (S_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: 279 Temperature: 0.950000 Total energy: -827.131333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.131333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.297269 (E_RNA) where: Base-Base interactions energy: -575.953 where: short stacking energy: -231.011 Base-Backbone interact. energy: -4.256 local terms energy: -247.088231 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -61.241 Dist. restrs. and SS energy: 0.166 (S_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: 279 Temperature: 1.000000 Total energy: -765.398276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.398276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.504830 (E_RNA) where: Base-Base interactions energy: -521.754 where: short stacking energy: -207.553 Base-Backbone interact. energy: -0.310 local terms energy: -243.440546 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -63.473 Dist. restrs. and SS energy: 0.107 (S_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: 279 Temperature: 1.050000 Total energy: -680.438591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.438591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.734896 (E_RNA) where: Base-Base interactions energy: -454.960 where: short stacking energy: -200.488 Base-Backbone interact. energy: -1.034 local terms energy: -224.741149 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.296 (S_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: 279 Temperature: 1.100000 Total energy: -593.686989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.686989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.149133 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -185.348 Base-Backbone interact. energy: 0.932 local terms energy: -194.504924 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.462 (S_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: -612.871287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.871287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.659685 (E_RNA) where: Base-Base interactions energy: -389.960 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.233 local terms energy: -223.466886 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -490.128350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.128350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.336559 (E_RNA) where: Base-Base interactions energy: -315.926 where: short stacking energy: -128.558 Base-Backbone interact. energy: -0.452 local terms energy: -173.959150 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -27.614 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -457.610771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.610771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.694869 (E_RNA) where: Base-Base interactions energy: -282.541 where: short stacking energy: -133.283 Base-Backbone interact. energy: 3.270 local terms energy: -180.424372 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 2.084 (S_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: 279 Temperature: 1.300000 Total energy: -428.083065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.083065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.264749 (E_RNA) where: Base-Base interactions energy: -262.999 where: short stacking energy: -116.095 Base-Backbone interact. energy: -1.319 local terms energy: -163.947712 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 0.182 (S_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: 279 Temperature: 1.350000 Total energy: -324.598244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.598244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.506339 (E_RNA) where: Base-Base interactions energy: -184.553 where: short stacking energy: -85.456 Base-Backbone interact. energy: -1.253 local terms energy: -139.700537 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -12.606 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -804.227399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.227399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.304581 (E_RNA) where: Base-Base interactions energy: -548.503 where: short stacking energy: -219.234 Base-Backbone interact. energy: -0.600 local terms energy: -255.201692 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -61.788 Dist. restrs. and SS energy: 0.077 (S_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: -809.961290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.961290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.054159 (E_RNA) where: Base-Base interactions energy: -557.563 where: short stacking energy: -221.735 Base-Backbone interact. energy: -0.208 local terms energy: -252.284070 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -60.380 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -721.693041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.693041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.940858 (E_RNA) where: Base-Base interactions energy: -486.353 where: short stacking energy: -211.499 Base-Backbone interact. energy: -0.105 local terms energy: -235.483608 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -56.703 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -55.032 Dist. restrs. and SS energy: 0.248 (S_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: 280 Temperature: 1.050000 Total energy: -754.475624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.475624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.310262 (E_RNA) where: Base-Base interactions energy: -512.303 where: short stacking energy: -208.681 Base-Backbone interact. energy: -0.556 local terms energy: -242.451488 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -68.314 Dist. restrs. and SS energy: 0.835 (S_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: -654.385980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.385980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.525826 (E_RNA) where: Base-Base interactions energy: -433.348 where: short stacking energy: -184.623 Base-Backbone interact. energy: 2.234 local terms energy: -224.412332 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 1.140 (S_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: 280 Temperature: 1.150000 Total energy: -554.811493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.811493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.648027 (E_RNA) where: Base-Base interactions energy: -360.788 where: short stacking energy: -173.995 Base-Backbone interact. energy: 3.267 local terms energy: -198.126809 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -456.521517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.521517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.035153 (E_RNA) where: Base-Base interactions energy: -264.673 where: short stacking energy: -133.581 Base-Backbone interact. energy: -0.335 local terms energy: -192.027736 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -470.525388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.525388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.980279 (E_RNA) where: Base-Base interactions energy: -277.241 where: short stacking energy: -138.348 Base-Backbone interact. energy: -2.297 local terms energy: -191.441600 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 0.455 (S_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: 280 Temperature: 1.300000 Total energy: -437.649509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.649509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.589586 (E_RNA) where: Base-Base interactions energy: -269.611 where: short stacking energy: -118.343 Base-Backbone interact. energy: -0.053 local terms energy: -169.925254 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -334.306961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.306961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.453654 (E_RNA) where: Base-Base interactions energy: -186.526 where: short stacking energy: -70.732 Base-Backbone interact. energy: -0.903 local terms energy: -147.025264 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: 0.831 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -814.411510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.411510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.569987 (E_RNA) where: Base-Base interactions energy: -546.052 where: short stacking energy: -231.378 Base-Backbone interact. energy: 1.152 local terms energy: -269.670591 where: bonds (distance) C4'-P energy: -52.337 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -66.899 Dist. restrs. and SS energy: 0.158 (S_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: -808.625615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.625615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.879279 (E_RNA) where: Base-Base interactions energy: -561.572 where: short stacking energy: -225.876 Base-Backbone interact. energy: -1.785 local terms energy: -245.521665 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -57.904 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -712.493145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.493145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.666962 (E_RNA) where: Base-Base interactions energy: -487.929 where: short stacking energy: -204.138 Base-Backbone interact. energy: -0.557 local terms energy: -224.181141 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.174 (S_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: 281 Temperature: 1.050000 Total energy: -763.683380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.683380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.140925 (E_RNA) where: Base-Base interactions energy: -515.383 where: short stacking energy: -213.819 Base-Backbone interact. energy: -3.610 local terms energy: -246.147972 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -66.779 Dist. restrs. and SS energy: 1.458 (S_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: -654.959152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.959152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.347606 (E_RNA) where: Base-Base interactions energy: -444.302 where: short stacking energy: -186.866 Base-Backbone interact. energy: 3.219 local terms energy: -214.264722 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.388 (S_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: 281 Temperature: 1.150000 Total energy: -548.715743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.715743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.949623 (E_RNA) where: Base-Base interactions energy: -347.778 where: short stacking energy: -164.864 Base-Backbone interact. energy: 2.054 local terms energy: -204.224832 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -487.072762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.072762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.204278 (E_RNA) where: Base-Base interactions energy: -300.867 where: short stacking energy: -146.936 Base-Backbone interact. energy: -1.111 local terms energy: -186.225525 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -481.471940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.471940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.540879 (E_RNA) where: Base-Base interactions energy: -288.327 where: short stacking energy: -130.056 Base-Backbone interact. energy: -1.142 local terms energy: -193.071970 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -453.466897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.466897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.032548 (E_RNA) where: Base-Base interactions energy: -278.547 where: short stacking energy: -122.806 Base-Backbone interact. energy: -0.934 local terms energy: -174.551663 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -319.609433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.609433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.135469 (E_RNA) where: Base-Base interactions energy: -163.587 where: short stacking energy: -74.096 Base-Backbone interact. energy: -0.320 local terms energy: -156.228585 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -7.740 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -810.386415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.386415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.482001 (E_RNA) where: Base-Base interactions energy: -553.038 where: short stacking energy: -244.712 Base-Backbone interact. energy: -1.317 local terms energy: -256.127130 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -64.328 Dist. restrs. and SS energy: 0.096 (S_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: -812.438689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.438689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.545851 (E_RNA) where: Base-Base interactions energy: -570.074 where: short stacking energy: -208.035 Base-Backbone interact. energy: -2.830 local terms energy: -239.641725 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -63.795 Dist. restrs. and SS energy: 0.107 (S_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: 282 Temperature: 1.000000 Total energy: -768.236541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.236541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.746203 (E_RNA) where: Base-Base interactions energy: -522.584 where: short stacking energy: -226.950 Base-Backbone interact. energy: -0.569 local terms energy: -245.592782 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -61.074 Dist. restrs. and SS energy: 0.510 (S_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: 282 Temperature: 1.050000 Total energy: -669.976454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.976454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.292339 (E_RNA) where: Base-Base interactions energy: -459.682 where: short stacking energy: -200.681 Base-Backbone interact. energy: -0.081 local terms energy: -210.530162 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -55.085 Dist. restrs. and SS energy: 0.316 (S_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: 282 Temperature: 1.100000 Total energy: -592.283392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.283392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.683567 (E_RNA) where: Base-Base interactions energy: -378.860 where: short stacking energy: -157.083 Base-Backbone interact. energy: 3.130 local terms energy: -216.953284 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -646.359851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.359851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.963664 (E_RNA) where: Base-Base interactions energy: -433.079 where: short stacking energy: -189.775 Base-Backbone interact. energy: -1.253 local terms energy: -212.632128 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -61.622 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -473.840991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.840991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.025626 (E_RNA) where: Base-Base interactions energy: -291.716 where: short stacking energy: -136.593 Base-Backbone interact. energy: -0.252 local terms energy: -182.057354 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -463.855058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.855058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.095907 (E_RNA) where: Base-Base interactions energy: -284.043 where: short stacking energy: -123.447 Base-Backbone interact. energy: -1.002 local terms energy: -179.051076 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -431.766030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.766030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.535192 (E_RNA) where: Base-Base interactions energy: -265.282 where: short stacking energy: -110.524 Base-Backbone interact. energy: -1.426 local terms energy: -165.827606 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.769 (S_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: 282 Temperature: 1.350000 Total energy: -355.017481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.017481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.583797 (E_RNA) where: Base-Base interactions energy: -204.293 where: short stacking energy: -95.502 Base-Backbone interact. energy: 0.187 local terms energy: -151.478240 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -10.021 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -796.025603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.025603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.653138 (E_RNA) where: Base-Base interactions energy: -539.019 where: short stacking energy: -217.043 Base-Backbone interact. energy: -0.915 local terms energy: -256.719171 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -63.716 Dist. restrs. and SS energy: 0.628 (S_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: -807.270335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.270335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.691331 (E_RNA) where: Base-Base interactions energy: -560.783 where: short stacking energy: -226.544 Base-Backbone interact. energy: -1.291 local terms energy: -245.617172 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -65.532 Dist. restrs. and SS energy: 0.421 (S_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: 283 Temperature: 1.000000 Total energy: -769.640085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.640085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.707553 (E_RNA) where: Base-Base interactions energy: -530.418 where: short stacking energy: -235.185 Base-Backbone interact. energy: -1.161 local terms energy: -238.128531 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: 0.067 (S_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: 283 Temperature: 1.050000 Total energy: -647.164505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.164505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.250775 (E_RNA) where: Base-Base interactions energy: -432.942 where: short stacking energy: -190.194 Base-Backbone interact. energy: 0.516 local terms energy: -214.823856 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -587.990081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.990081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.335212 (E_RNA) where: Base-Base interactions energy: -378.893 where: short stacking energy: -159.340 Base-Backbone interact. energy: -1.044 local terms energy: -208.398358 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.345 (S_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: 283 Temperature: 1.150000 Total energy: -645.021470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.021470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.198834 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -185.396 Base-Backbone interact. energy: -1.193 local terms energy: -214.885195 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -466.580622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.580622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.216785 (E_RNA) where: Base-Base interactions energy: -269.582 where: short stacking energy: -123.200 Base-Backbone interact. energy: 1.283 local terms energy: -198.917149 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -458.791399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.791399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.767995 (E_RNA) where: Base-Base interactions energy: -276.218 where: short stacking energy: -118.692 Base-Backbone interact. energy: -0.439 local terms energy: -183.110781 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 0.977 (S_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: 283 Temperature: 1.300000 Total energy: -467.157132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.157132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.617329 (E_RNA) where: Base-Base interactions energy: -312.037 where: short stacking energy: -137.533 Base-Backbone interact. energy: 0.167 local terms energy: -155.747941 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 0.460 (S_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: 283 Temperature: 1.350000 Total energy: -407.255726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.255726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.735501 (E_RNA) where: Base-Base interactions energy: -235.769 where: short stacking energy: -97.404 Base-Backbone interact. energy: 0.309 local terms energy: -172.275391 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 0.480 (S_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: -833.363359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.363359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.468395 (E_RNA) where: Base-Base interactions energy: -599.590 where: short stacking energy: -222.855 Base-Backbone interact. energy: -1.540 local terms energy: -232.338640 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -66.604 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -794.180731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.180731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.164681 (E_RNA) where: Base-Base interactions energy: -542.296 where: short stacking energy: -230.542 Base-Backbone interact. energy: 1.096 local terms energy: -253.964830 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -66.683 Dist. restrs. and SS energy: 0.984 (S_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: 284 Temperature: 1.000000 Total energy: -782.914024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.914024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.275978 (E_RNA) where: Base-Base interactions energy: -537.919 where: short stacking energy: -220.728 Base-Backbone interact. energy: -1.368 local terms energy: -243.988245 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -54.655 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -59.521 Dist. restrs. and SS energy: 0.362 (S_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: 284 Temperature: 1.050000 Total energy: -642.386280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.386280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.461703 (E_RNA) where: Base-Base interactions energy: -434.941 where: short stacking energy: -177.908 Base-Backbone interact. energy: -0.416 local terms energy: -207.104135 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 0.075 (S_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: 284 Temperature: 1.100000 Total energy: -653.048275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.048275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.250013 (E_RNA) where: Base-Base interactions energy: -439.513 where: short stacking energy: -174.799 Base-Backbone interact. energy: 2.063 local terms energy: -215.799813 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.202 (S_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: 284 Temperature: 1.150000 Total energy: -599.684886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.684886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.073591 (E_RNA) where: Base-Base interactions energy: -382.009 where: short stacking energy: -170.224 Base-Backbone interact. energy: 0.283 local terms energy: -218.347526 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -478.515293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.515293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.186747 (E_RNA) where: Base-Base interactions energy: -292.177 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.503 local terms energy: -187.507127 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -451.347281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.347281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.602241 (E_RNA) where: Base-Base interactions energy: -262.645 where: short stacking energy: -118.984 Base-Backbone interact. energy: -2.084 local terms energy: -187.873029 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -25.639 Dist. restrs. and SS energy: 1.255 (S_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: 284 Temperature: 1.300000 Total energy: -445.645246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.645246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.906745 (E_RNA) where: Base-Base interactions energy: -269.362 where: short stacking energy: -117.573 Base-Backbone interact. energy: -0.347 local terms energy: -176.198098 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: 0.261 (S_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: 284 Temperature: 1.350000 Total energy: -356.685719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.685719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.091290 (E_RNA) where: Base-Base interactions energy: -195.332 where: short stacking energy: -78.977 Base-Backbone interact. energy: -1.222 local terms energy: -160.536821 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.406 (S_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: -822.566071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.566071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.730789 (E_RNA) where: Base-Base interactions energy: -581.879 where: short stacking energy: -238.008 Base-Backbone interact. energy: -1.974 local terms energy: -238.878672 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -66.301 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -786.652881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.652881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.450828 (E_RNA) where: Base-Base interactions energy: -540.222 where: short stacking energy: -216.178 Base-Backbone interact. energy: -0.964 local terms energy: -246.264506 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -58.588 Dist. restrs. and SS energy: 0.798 (S_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: -761.571267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.571267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.644419 (E_RNA) where: Base-Base interactions energy: -509.087 where: short stacking energy: -233.812 Base-Backbone interact. energy: 1.263 local terms energy: -253.820522 where: bonds (distance) C4'-P energy: -55.499 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -66.245 Dist. restrs. and SS energy: 0.073 (S_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: -676.315613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.315613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.681826 (E_RNA) where: Base-Base interactions energy: -468.858 where: short stacking energy: -203.054 Base-Backbone interact. energy: 4.926 local terms energy: -212.749914 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.366 (S_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: 285 Temperature: 1.100000 Total energy: -614.766024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.766024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.435280 (E_RNA) where: Base-Base interactions energy: -407.914 where: short stacking energy: -179.077 Base-Backbone interact. energy: 0.133 local terms energy: -207.654523 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.669 (S_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: 285 Temperature: 1.150000 Total energy: -565.312905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.312905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.226701 (E_RNA) where: Base-Base interactions energy: -383.016 where: short stacking energy: -166.463 Base-Backbone interact. energy: -1.471 local terms energy: -181.740352 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -463.347818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.347818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.714912 (E_RNA) where: Base-Base interactions energy: -268.452 where: short stacking energy: -126.421 Base-Backbone interact. energy: 2.366 local terms energy: -198.628594 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -451.646600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.646600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.817389 (E_RNA) where: Base-Base interactions energy: -291.948 where: short stacking energy: -121.604 Base-Backbone interact. energy: -1.149 local terms energy: -158.720363 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -437.342611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.342611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.628055 (E_RNA) where: Base-Base interactions energy: -261.116 where: short stacking energy: -109.532 Base-Backbone interact. energy: -0.949 local terms energy: -176.562587 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 1.285 (S_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: 285 Temperature: 1.350000 Total energy: -355.608063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.608063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.145629 (E_RNA) where: Base-Base interactions energy: -210.995 where: short stacking energy: -86.543 Base-Backbone interact. energy: -1.940 local terms energy: -143.210587 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -6.567 Dist. restrs. and SS energy: 0.538 (S_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: -823.389893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.389893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.096932 (E_RNA) where: Base-Base interactions energy: -572.421 where: short stacking energy: -225.149 Base-Backbone interact. energy: -1.418 local terms energy: -250.257502 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -784.477093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.477093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.739860 (E_RNA) where: Base-Base interactions energy: -524.690 where: short stacking energy: -222.779 Base-Backbone interact. energy: -0.796 local terms energy: -259.254147 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -57.621 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -58.236 Dist. restrs. and SS energy: 0.263 (S_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: -802.516762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.516762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.622514 (E_RNA) where: Base-Base interactions energy: -556.848 where: short stacking energy: -236.660 Base-Backbone interact. energy: -0.370 local terms energy: -245.404627 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -70.181 Dist. restrs. and SS energy: 0.106 (S_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: -666.383683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.383683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.678062 (E_RNA) where: Base-Base interactions energy: -442.161 where: short stacking energy: -186.387 Base-Backbone interact. energy: -0.650 local terms energy: -223.867031 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -634.970909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.970909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.422803 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -170.544 Base-Backbone interact. energy: 0.465 local terms energy: -219.914327 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -573.080420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.080420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.395434 (E_RNA) where: Base-Base interactions energy: -366.582 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.488 local terms energy: -206.325743 where: bonds (distance) C4'-P energy: -53.055 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -503.993658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.993658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.152849 (E_RNA) where: Base-Base interactions energy: -324.038 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.655 local terms energy: -179.459586 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -454.288874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.288874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.651732 (E_RNA) where: Base-Base interactions energy: -276.093 where: short stacking energy: -124.818 Base-Backbone interact. energy: -1.084 local terms energy: -177.474673 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -447.526764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.526764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.730886 (E_RNA) where: Base-Base interactions energy: -255.935 where: short stacking energy: -111.053 Base-Backbone interact. energy: 0.100 local terms energy: -191.895386 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.204 (S_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: 286 Temperature: 1.350000 Total energy: -377.396140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.396140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.360900 (E_RNA) where: Base-Base interactions energy: -218.616 where: short stacking energy: -109.932 Base-Backbone interact. energy: 4.217 local terms energy: -163.962634 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.965 (S_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: -819.868208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.868208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.329025 (E_RNA) where: Base-Base interactions energy: -571.419 where: short stacking energy: -233.634 Base-Backbone interact. energy: -2.123 local terms energy: -246.786802 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -66.126 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -801.342758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.342758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.379509 (E_RNA) where: Base-Base interactions energy: -551.390 where: short stacking energy: -220.771 Base-Backbone interact. energy: 4.397 local terms energy: -254.386259 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -62.319 Dist. restrs. and SS energy: 0.037 (S_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: -778.859305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.859305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.209353 (E_RNA) where: Base-Base interactions energy: -529.608 where: short stacking energy: -233.040 Base-Backbone interact. energy: 0.889 local terms energy: -250.490174 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -69.494 Dist. restrs. and SS energy: 0.350 (S_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: -722.688246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.688246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.109625 (E_RNA) where: Base-Base interactions energy: -490.259 where: short stacking energy: -196.834 Base-Backbone interact. energy: -1.675 local terms energy: -232.176253 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -687.484050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.484050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.597106 (E_RNA) where: Base-Base interactions energy: -458.979 where: short stacking energy: -179.263 Base-Backbone interact. energy: 0.341 local terms energy: -228.958661 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -605.258737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.258737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.613033 (E_RNA) where: Base-Base interactions energy: -404.765 where: short stacking energy: -170.275 Base-Backbone interact. energy: 2.215 local terms energy: -204.063182 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -484.899038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.899038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.932043 (E_RNA) where: Base-Base interactions energy: -301.257 where: short stacking energy: -136.582 Base-Backbone interact. energy: -1.420 local terms energy: -183.255161 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -450.435298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.435298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.881098 (E_RNA) where: Base-Base interactions energy: -268.669 where: short stacking energy: -133.958 Base-Backbone interact. energy: 0.532 local terms energy: -182.744514 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -440.567668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.567668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.670507 (E_RNA) where: Base-Base interactions energy: -278.227 where: short stacking energy: -114.383 Base-Backbone interact. energy: -0.298 local terms energy: -162.145313 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.103 (S_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: 287 Temperature: 1.350000 Total energy: -327.268362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.268362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.811076 (E_RNA) where: Base-Base interactions energy: -195.618 where: short stacking energy: -85.862 Base-Backbone interact. energy: 1.256 local terms energy: -135.449197 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 2.543 (S_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: 288 Temperature: 0.900000 Total energy: -813.954991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.954991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.057739 (E_RNA) where: Base-Base interactions energy: -561.405 where: short stacking energy: -229.289 Base-Backbone interact. energy: -1.552 local terms energy: -251.100652 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -62.074 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -64.426 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -780.852563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.852563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.478768 (E_RNA) where: Base-Base interactions energy: -531.537 where: short stacking energy: -214.029 Base-Backbone interact. energy: -0.978 local terms energy: -248.963040 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -54.249 Dist. restrs. and SS energy: 0.626 (S_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: -775.817191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.817191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.544236 (E_RNA) where: Base-Base interactions energy: -539.302 where: short stacking energy: -219.166 Base-Backbone interact. energy: -0.640 local terms energy: -236.601804 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -62.494 Dist. restrs. and SS energy: 0.727 (S_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: -703.206061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.206061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.090281 (E_RNA) where: Base-Base interactions energy: -494.931 where: short stacking energy: -182.422 Base-Backbone interact. energy: 2.004 local terms energy: -211.162958 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -661.957769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.957769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.323601 (E_RNA) where: Base-Base interactions energy: -438.548 where: short stacking energy: -183.951 Base-Backbone interact. energy: 0.027 local terms energy: -223.802101 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -603.094797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.094797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.676684 (E_RNA) where: Base-Base interactions energy: -406.727 where: short stacking energy: -176.631 Base-Backbone interact. energy: -0.985 local terms energy: -195.965114 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -489.012775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.012775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.475622 (E_RNA) where: Base-Base interactions energy: -315.997 where: short stacking energy: -137.605 Base-Backbone interact. energy: 1.109 local terms energy: -174.586991 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -26.476 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -471.371511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.371511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.988604 (E_RNA) where: Base-Base interactions energy: -294.070 where: short stacking energy: -124.688 Base-Backbone interact. energy: -1.910 local terms energy: -176.008931 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -453.369418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.369418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.618847 (E_RNA) where: Base-Base interactions energy: -288.693 where: short stacking energy: -130.971 Base-Backbone interact. energy: 0.968 local terms energy: -167.893933 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 2.249 (S_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: 288 Temperature: 1.350000 Total energy: -331.085428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.085428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.954592 (E_RNA) where: Base-Base interactions energy: -180.057 where: short stacking energy: -96.002 Base-Backbone interact. energy: -1.713 local terms energy: -155.185025 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 5.869 (S_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: 289 Temperature: 0.900000 Total energy: -785.207846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.207846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.864896 (E_RNA) where: Base-Base interactions energy: -537.997 where: short stacking energy: -210.680 Base-Backbone interact. energy: -2.323 local terms energy: -245.545533 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -56.163 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -787.267336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.267336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.505547 (E_RNA) where: Base-Base interactions energy: -536.982 where: short stacking energy: -230.460 Base-Backbone interact. energy: -0.281 local terms energy: -250.241999 where: bonds (distance) C4'-P energy: -54.938 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -61.566 Dist. restrs. and SS energy: 0.238 (S_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: 289 Temperature: 1.000000 Total energy: -783.625688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.625688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.875948 (E_RNA) where: Base-Base interactions energy: -543.568 where: short stacking energy: -218.700 Base-Backbone interact. energy: 1.235 local terms energy: -241.543064 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -58.736 Dist. restrs. and SS energy: 0.250 (S_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: -687.511257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.511257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.391864 (E_RNA) where: Base-Base interactions energy: -460.351 where: short stacking energy: -182.642 Base-Backbone interact. energy: -1.579 local terms energy: -226.462450 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -658.048190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.048190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.465130 (E_RNA) where: Base-Base interactions energy: -450.097 where: short stacking energy: -195.340 Base-Backbone interact. energy: 1.572 local terms energy: -209.939390 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -53.354 Dist. restrs. and SS energy: 0.417 (S_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: 289 Temperature: 1.150000 Total energy: -608.443812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.443812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.055509 (E_RNA) where: Base-Base interactions energy: -426.420 where: short stacking energy: -182.372 Base-Backbone interact. energy: -2.511 local terms energy: -180.124591 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -487.307245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.307245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.268414 (E_RNA) where: Base-Base interactions energy: -307.827 where: short stacking energy: -147.241 Base-Backbone interact. energy: -1.056 local terms energy: -179.385788 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -475.589867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.589867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.230336 (E_RNA) where: Base-Base interactions energy: -305.934 where: short stacking energy: -137.923 Base-Backbone interact. energy: -0.998 local terms energy: -169.298756 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -28.656 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -405.114474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.114474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.853891 (E_RNA) where: Base-Base interactions energy: -250.754 where: short stacking energy: -130.148 Base-Backbone interact. energy: -0.046 local terms energy: -157.054484 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 2.739 (S_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: 289 Temperature: 1.350000 Total energy: -315.832183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.832183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.389429 (E_RNA) where: Base-Base interactions energy: -162.541 where: short stacking energy: -88.672 Base-Backbone interact. energy: -1.665 local terms energy: -158.183952 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -16.909 Dist. restrs. and SS energy: 6.557 (S_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: 290 Temperature: 0.900000 Total energy: -780.801020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.801020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.514072 (E_RNA) where: Base-Base interactions energy: -534.819 where: short stacking energy: -218.019 Base-Backbone interact. energy: -3.357 local terms energy: -243.338602 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -793.445443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.445443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.969258 (E_RNA) where: Base-Base interactions energy: -543.554 where: short stacking energy: -238.288 Base-Backbone interact. energy: -1.134 local terms energy: -249.281758 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -67.689 Dist. restrs. and SS energy: 0.524 (S_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: 290 Temperature: 1.000000 Total energy: -773.756724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.756724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.005947 (E_RNA) where: Base-Base interactions energy: -537.167 where: short stacking energy: -221.282 Base-Backbone interact. energy: 1.645 local terms energy: -238.484662 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -60.235 Dist. restrs. and SS energy: 0.249 (S_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: -681.596063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.596063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.453241 (E_RNA) where: Base-Base interactions energy: -460.701 where: short stacking energy: -206.084 Base-Backbone interact. energy: -1.396 local terms energy: -220.356193 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.857 (S_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: 290 Temperature: 1.100000 Total energy: -660.701768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.701768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.076146 (E_RNA) where: Base-Base interactions energy: -436.472 where: short stacking energy: -190.899 Base-Backbone interact. energy: -1.436 local terms energy: -223.167949 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -637.723151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.723151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.233046 (E_RNA) where: Base-Base interactions energy: -425.480 where: short stacking energy: -189.279 Base-Backbone interact. energy: -0.710 local terms energy: -212.043218 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -515.596286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.596286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.893813 (E_RNA) where: Base-Base interactions energy: -312.075 where: short stacking energy: -137.336 Base-Backbone interact. energy: -0.557 local terms energy: -203.261635 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -487.896491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.896491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.082518 (E_RNA) where: Base-Base interactions energy: -309.147 where: short stacking energy: -131.478 Base-Backbone interact. energy: -1.400 local terms energy: -177.534920 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.186 (S_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: 290 Temperature: 1.300000 Total energy: -353.861620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.861620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.776609 (E_RNA) where: Base-Base interactions energy: -191.928 where: short stacking energy: -94.688 Base-Backbone interact. energy: -2.117 local terms energy: -160.732154 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -14.378 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -316.464294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.464294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.198526 (E_RNA) where: Base-Base interactions energy: -179.765 where: short stacking energy: -102.381 Base-Backbone interact. energy: 1.569 local terms energy: -140.002587 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 1.734 (S_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: 291 Temperature: 0.900000 Total energy: -808.991938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.991938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.164067 (E_RNA) where: Base-Base interactions energy: -563.093 where: short stacking energy: -222.570 Base-Backbone interact. energy: 1.593 local terms energy: -247.663985 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -64.940 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -794.154711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.154711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.395694 (E_RNA) where: Base-Base interactions energy: -546.827 where: short stacking energy: -237.830 Base-Backbone interact. energy: -1.015 local terms energy: -246.553369 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -68.243 Dist. restrs. and SS energy: 0.241 (S_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: 291 Temperature: 1.000000 Total energy: -764.246950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.246950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.657100 (E_RNA) where: Base-Base interactions energy: -519.984 where: short stacking energy: -208.329 Base-Backbone interact. energy: 0.767 local terms energy: -245.439175 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -59.310 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -671.238440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.238440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.949151 (E_RNA) where: Base-Base interactions energy: -458.692 where: short stacking energy: -189.127 Base-Backbone interact. energy: -0.899 local terms energy: -212.358614 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -633.818786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.818786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.825893 (E_RNA) where: Base-Base interactions energy: -421.806 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.753 local terms energy: -212.267257 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -626.850660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.850660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.964721 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -180.330 Base-Backbone interact. energy: -0.023 local terms energy: -195.877329 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -490.984375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.984375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.857238 (E_RNA) where: Base-Base interactions energy: -296.861 where: short stacking energy: -138.504 Base-Backbone interact. energy: -1.580 local terms energy: -193.416568 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. 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: -390.061285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.061285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.185716 (E_RNA) where: Base-Base interactions energy: -223.379 where: short stacking energy: -108.141 Base-Backbone interact. energy: 0.687 local terms energy: -167.494169 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.124 (S_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: 291 Temperature: 1.300000 Total energy: -463.621268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.621268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.874757 (E_RNA) where: Base-Base interactions energy: -282.073 where: short stacking energy: -123.903 Base-Backbone interact. energy: 0.836 local terms energy: -182.637292 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -332.079150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.079150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.259013 (E_RNA) where: Base-Base interactions energy: -192.851 where: short stacking energy: -87.202 Base-Backbone interact. energy: -1.160 local terms energy: -138.248148 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: 0.180 (S_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: 292 Temperature: 0.900000 Total energy: -789.618489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.618489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.306752 (E_RNA) where: Base-Base interactions energy: -554.128 where: short stacking energy: -216.208 Base-Backbone interact. energy: 0.776 local terms energy: -236.954627 where: bonds (distance) C4'-P energy: -52.444 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -59.887 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -791.546893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.546893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.836607 (E_RNA) where: Base-Base interactions energy: -536.244 where: short stacking energy: -244.682 Base-Backbone interact. energy: -0.528 local terms energy: -255.064814 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -67.797 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -762.138823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.138823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.630721 (E_RNA) where: Base-Base interactions energy: -534.520 where: short stacking energy: -216.213 Base-Backbone interact. energy: 2.219 local terms energy: -230.330557 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -57.989 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -642.455039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.455039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.155064 (E_RNA) where: Base-Base interactions energy: -433.105 where: short stacking energy: -193.544 Base-Backbone interact. energy: -1.032 local terms energy: -209.017957 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -634.546843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.546843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.705748 (E_RNA) where: Base-Base interactions energy: -439.727 where: short stacking energy: -179.689 Base-Backbone interact. energy: -0.030 local terms energy: -194.949283 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.159 (S_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: 292 Temperature: 1.150000 Total energy: -642.029123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.029123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.614297 (E_RNA) where: Base-Base interactions energy: -425.274 where: short stacking energy: -176.160 Base-Backbone interact. energy: 1.451 local terms energy: -218.791637 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -503.171208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.171208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.337946 (E_RNA) where: Base-Base interactions energy: -325.160 where: short stacking energy: -145.128 Base-Backbone interact. energy: 0.099 local terms energy: -179.276734 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. 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: -407.788320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.788320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.416693 (E_RNA) where: Base-Base interactions energy: -212.818 where: short stacking energy: -110.350 Base-Backbone interact. energy: -0.107 local terms energy: -195.491337 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.628 (S_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: 292 Temperature: 1.300000 Total energy: -456.470530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.470530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.168138 (E_RNA) where: Base-Base interactions energy: -275.488 where: short stacking energy: -119.835 Base-Backbone interact. energy: 0.693 local terms energy: -182.373566 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -354.332668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.332668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.606166 (E_RNA) where: Base-Base interactions energy: -191.718 where: short stacking energy: -90.061 Base-Backbone interact. energy: -2.693 local terms energy: -160.195418 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -7.534 Dist. restrs. and SS energy: 0.273 (S_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: 293 Temperature: 0.900000 Total energy: -797.556440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.556440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.743437 (E_RNA) where: Base-Base interactions energy: -553.649 where: short stacking energy: -221.236 Base-Backbone interact. energy: 1.506 local terms energy: -245.600866 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -59.167 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -771.579630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.579630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.745740 (E_RNA) where: Base-Base interactions energy: -534.839 where: short stacking energy: -216.840 Base-Backbone interact. energy: 0.177 local terms energy: -237.084229 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -57.970 Dist. restrs. and SS energy: 0.166 (S_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: 293 Temperature: 1.000000 Total energy: -782.868438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.868438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.006322 (E_RNA) where: Base-Base interactions energy: -542.952 where: short stacking energy: -228.015 Base-Backbone interact. energy: -0.943 local terms energy: -239.111142 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -64.741 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -670.593192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.593192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.278199 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -207.707 Base-Backbone interact. energy: 0.598 local terms energy: -232.287826 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -58.310 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -645.932949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.932949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.387057 (E_RNA) where: Base-Base interactions energy: -429.003 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.754 local terms energy: -216.629993 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.454 (S_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: 293 Temperature: 1.150000 Total energy: -640.348158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.348158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.627290 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -205.068 Base-Backbone interact. energy: 0.100 local terms energy: -209.182055 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -55.400 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -479.274128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.274128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.528340 (E_RNA) where: Base-Base interactions energy: -302.837 where: short stacking energy: -137.740 Base-Backbone interact. energy: 0.014 local terms energy: -176.705295 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -473.615390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.615390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.294944 (E_RNA) where: Base-Base interactions energy: -306.926 where: short stacking energy: -134.812 Base-Backbone interact. energy: 0.670 local terms energy: -168.038584 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 0.680 (S_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: -359.517682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.517682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.176541 (E_RNA) where: Base-Base interactions energy: -191.499 where: short stacking energy: -91.702 Base-Backbone interact. energy: -0.652 local terms energy: -168.025560 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -368.557479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.557479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.657501 (E_RNA) where: Base-Base interactions energy: -212.113 where: short stacking energy: -97.893 Base-Backbone interact. energy: -0.028 local terms energy: -157.516236 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 1.100 (S_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: 294 Temperature: 0.900000 Total energy: -796.755782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.755782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.544218 (E_RNA) where: Base-Base interactions energy: -547.955 where: short stacking energy: -207.553 Base-Backbone interact. energy: -3.881 local terms energy: -245.707895 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -65.925 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -778.473364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.473364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.738474 (E_RNA) where: Base-Base interactions energy: -531.546 where: short stacking energy: -208.294 Base-Backbone interact. energy: -1.424 local terms energy: -245.768920 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -56.602 Dist. restrs. and SS energy: 0.265 (S_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: -762.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.227713 (E_RNA) where: Base-Base interactions energy: -527.480 where: short stacking energy: -228.296 Base-Backbone interact. energy: 0.897 local terms energy: -235.644485 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -60.920 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -677.681525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.681525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.846707 (E_RNA) where: Base-Base interactions energy: -462.937 where: short stacking energy: -207.559 Base-Backbone interact. energy: -1.091 local terms energy: -213.819233 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.165 (S_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: -631.105824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.105824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.259798 (E_RNA) where: Base-Base interactions energy: -432.048 where: short stacking energy: -178.760 Base-Backbone interact. energy: -0.677 local terms energy: -198.534818 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.154 (S_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: 294 Temperature: 1.150000 Total energy: -652.482404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.482404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.773972 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -177.026 Base-Backbone interact. energy: -1.355 local terms energy: -217.365474 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -507.842241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.842241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.222841 (E_RNA) where: Base-Base interactions energy: -315.538 where: short stacking energy: -123.135 Base-Backbone interact. energy: 0.183 local terms energy: -192.867695 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -430.582205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.582205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.319281 (E_RNA) where: Base-Base interactions energy: -243.957 where: short stacking energy: -106.444 Base-Backbone interact. energy: -1.191 local terms energy: -189.170892 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -52.758 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -348.299687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.299687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.327626 (E_RNA) where: Base-Base interactions energy: -201.273 where: short stacking energy: -87.240 Base-Backbone interact. energy: -1.008 local terms energy: -146.046496 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.028 (S_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: 294 Temperature: 1.350000 Total energy: -359.398040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.398040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.689027 (E_RNA) where: Base-Base interactions energy: -220.283 where: short stacking energy: -105.911 Base-Backbone interact. energy: -2.229 local terms energy: -137.176764 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -12.713 Dist. restrs. and SS energy: 0.291 (S_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: 295 Temperature: 0.900000 Total energy: -798.002157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.002157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.643845 (E_RNA) where: Base-Base interactions energy: -551.293 where: short stacking energy: -222.545 Base-Backbone interact. energy: -2.366 local terms energy: -244.984474 where: bonds (distance) C4'-P energy: -56.178 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -60.734 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -791.679230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.679230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.780986 (E_RNA) where: Base-Base interactions energy: -536.724 where: short stacking energy: -220.471 Base-Backbone interact. energy: -0.381 local terms energy: -254.675916 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -63.827 Dist. restrs. and SS energy: 0.102 (S_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: -756.966096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.966096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.282140 (E_RNA) where: Base-Base interactions energy: -521.611 where: short stacking energy: -219.489 Base-Backbone interact. energy: -0.777 local terms energy: -234.894353 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -58.899 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -656.361455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.361455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.038213 (E_RNA) where: Base-Base interactions energy: -435.070 where: short stacking energy: -194.609 Base-Backbone interact. energy: -0.384 local terms energy: -221.583884 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.677 (S_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: 295 Temperature: 1.100000 Total energy: -655.139551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.139551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.229362 (E_RNA) where: Base-Base interactions energy: -421.407 where: short stacking energy: -182.956 Base-Backbone interact. energy: -0.938 local terms energy: -232.884298 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: 0.090 (S_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: 295 Temperature: 1.150000 Total energy: -629.905804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.905804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.859274 (E_RNA) where: Base-Base interactions energy: -422.467 where: short stacking energy: -170.429 Base-Backbone interact. energy: -2.387 local terms energy: -206.005233 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -532.375257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.375257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.501756 (E_RNA) where: Base-Base interactions energy: -357.684 where: short stacking energy: -149.347 Base-Backbone interact. energy: 0.724 local terms energy: -175.541049 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -449.301573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.301573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.404418 (E_RNA) where: Base-Base interactions energy: -276.838 where: short stacking energy: -133.626 Base-Backbone interact. energy: -1.049 local terms energy: -177.516751 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -370.505146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.505146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.538320 (E_RNA) where: Base-Base interactions energy: -204.815 where: short stacking energy: -98.128 Base-Backbone interact. energy: -0.663 local terms energy: -166.060569 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: 1.033 (S_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: 295 Temperature: 1.350000 Total energy: -372.628750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.628750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.594131 (E_RNA) where: Base-Base interactions energy: -214.259 where: short stacking energy: -104.041 Base-Backbone interact. energy: -0.522 local terms energy: -158.812881 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -807.341048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.341048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.790033 (E_RNA) where: Base-Base interactions energy: -561.793 where: short stacking energy: -227.336 Base-Backbone interact. energy: 0.904 local terms energy: -246.900781 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -62.064 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -795.611698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.611698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.164028 (E_RNA) where: Base-Base interactions energy: -553.742 where: short stacking energy: -215.072 Base-Backbone interact. energy: -1.768 local terms energy: -240.654483 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -63.275 Dist. restrs. and SS energy: 0.552 (S_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: -765.521573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.521573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.843379 (E_RNA) where: Base-Base interactions energy: -522.684 where: short stacking energy: -222.230 Base-Backbone interact. energy: -1.181 local terms energy: -241.978637 where: bonds (distance) C4'-P energy: -52.871 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -649.899943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.899943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.218587 (E_RNA) where: Base-Base interactions energy: -420.090 where: short stacking energy: -189.548 Base-Backbone interact. energy: -0.607 local terms energy: -229.522248 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -54.953 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -655.119864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.119864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.173390 (E_RNA) where: Base-Base interactions energy: -442.994 where: short stacking energy: -201.979 Base-Backbone interact. energy: -1.098 local terms energy: -212.081316 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -615.734261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.734261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.961160 (E_RNA) where: Base-Base interactions energy: -431.330 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.021 local terms energy: -184.609596 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -556.069975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.069975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.373782 (E_RNA) where: Base-Base interactions energy: -364.712 where: short stacking energy: -163.189 Base-Backbone interact. energy: -2.009 local terms energy: -189.652689 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -443.580090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.580090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.886550 (E_RNA) where: Base-Base interactions energy: -285.250 where: short stacking energy: -130.377 Base-Backbone interact. energy: -1.175 local terms energy: -161.460969 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -439.961318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.961318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.468356 (E_RNA) where: Base-Base interactions energy: -277.319 where: short stacking energy: -115.523 Base-Backbone interact. energy: 0.846 local terms energy: -163.995357 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -349.411120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.411120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.643836 (E_RNA) where: Base-Base interactions energy: -207.534 where: short stacking energy: -91.766 Base-Backbone interact. energy: -1.108 local terms energy: -141.001967 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -11.139 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -803.156689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.156689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.383124 (E_RNA) where: Base-Base interactions energy: -553.045 where: short stacking energy: -219.290 Base-Backbone interact. energy: -1.105 local terms energy: -249.232761 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -56.920 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -66.498 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -797.021916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.021916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.086507 (E_RNA) where: Base-Base interactions energy: -543.926 where: short stacking energy: -204.675 Base-Backbone interact. energy: 1.546 local terms energy: -255.706386 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -64.600 Dist. restrs. and SS energy: 1.065 (S_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: -762.451753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.451753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.933761 (E_RNA) where: Base-Base interactions energy: -519.221 where: short stacking energy: -219.797 Base-Backbone interact. energy: -1.137 local terms energy: -242.575843 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -65.197 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -663.771458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.771458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.564659 (E_RNA) where: Base-Base interactions energy: -444.968 where: short stacking energy: -210.925 Base-Backbone interact. energy: -0.095 local terms energy: -219.501199 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -636.012787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.012787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.968077 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.314 local terms energy: -208.448318 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -573.218548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.218548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.945313 (E_RNA) where: Base-Base interactions energy: -367.692 where: short stacking energy: -157.559 Base-Backbone interact. energy: 0.568 local terms energy: -206.821657 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -564.968436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.968436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.566628 (E_RNA) where: Base-Base interactions energy: -364.944 where: short stacking energy: -152.139 Base-Backbone interact. energy: -4.564 local terms energy: -196.058472 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. 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: -440.274999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.274999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.280725 (E_RNA) where: Base-Base interactions energy: -249.543 where: short stacking energy: -121.886 Base-Backbone interact. energy: 1.724 local terms energy: -193.461950 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 1.006 (S_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: 297 Temperature: 1.300000 Total energy: -418.681236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.681236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.674629 (E_RNA) where: Base-Base interactions energy: -255.823 where: short stacking energy: -109.780 Base-Backbone interact. energy: 0.194 local terms energy: -166.045962 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -355.920167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.920167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.389555 (E_RNA) where: Base-Base interactions energy: -201.834 where: short stacking energy: -110.885 Base-Backbone interact. energy: 1.215 local terms energy: -155.770644 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 0.469 (S_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: 298 Temperature: 0.900000 Total energy: -815.331893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.331893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.007287 (E_RNA) where: Base-Base interactions energy: -567.606 where: short stacking energy: -217.274 Base-Backbone interact. energy: -1.969 local terms energy: -246.432617 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -65.106 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -778.065758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.065758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.658383 (E_RNA) where: Base-Base interactions energy: -532.725 where: short stacking energy: -219.446 Base-Backbone interact. energy: 2.194 local terms energy: -248.127659 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -66.190 Dist. restrs. and SS energy: 0.593 (S_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: -755.612709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.612709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.099944 (E_RNA) where: Base-Base interactions energy: -509.452 where: short stacking energy: -224.534 Base-Backbone interact. energy: -0.546 local terms energy: -246.102767 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -60.119 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -673.688749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.688749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.619837 (E_RNA) where: Base-Base interactions energy: -446.110 where: short stacking energy: -206.764 Base-Backbone interact. energy: -0.982 local terms energy: -227.528058 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -55.607 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -631.036903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.036903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.693882 (E_RNA) where: Base-Base interactions energy: -435.216 where: short stacking energy: -164.177 Base-Backbone interact. energy: -1.464 local terms energy: -196.013684 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -592.656529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.656529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.951530 (E_RNA) where: Base-Base interactions energy: -398.065 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.589 local terms energy: -194.297359 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -518.474912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.474912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.170981 (E_RNA) where: Base-Base interactions energy: -313.512 where: short stacking energy: -136.249 Base-Backbone interact. energy: 0.540 local terms energy: -206.199154 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. 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: -461.170453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.170453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.416917 (E_RNA) where: Base-Base interactions energy: -285.841 where: short stacking energy: -142.541 Base-Backbone interact. energy: 1.841 local terms energy: -178.417089 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 1.246 (S_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: 298 Temperature: 1.300000 Total energy: -420.023370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.023370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.588162 (E_RNA) where: Base-Base interactions energy: -252.302 where: short stacking energy: -108.362 Base-Backbone interact. energy: 0.353 local terms energy: -169.639241 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -346.842357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.842357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.200447 (E_RNA) where: Base-Base interactions energy: -207.546 where: short stacking energy: -83.425 Base-Backbone interact. energy: 4.259 local terms energy: -143.912656 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -10.007 Dist. restrs. and SS energy: 0.358 (S_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: 299 Temperature: 0.900000 Total energy: -834.585267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.585267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.885384 (E_RNA) where: Base-Base interactions energy: -574.727 where: short stacking energy: -223.157 Base-Backbone interact. energy: 0.206 local terms energy: -260.364086 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -66.061 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. 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: -790.042432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.042432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.304695 (E_RNA) where: Base-Base interactions energy: -539.375 where: short stacking energy: -240.517 Base-Backbone interact. energy: -0.834 local terms energy: -251.095550 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -39.909 tors. eta vs tors. theta energy: -63.425 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -767.052627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.052627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.275194 (E_RNA) where: Base-Base interactions energy: -520.916 where: short stacking energy: -216.848 Base-Backbone interact. energy: -0.978 local terms energy: -245.381693 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -65.375 Dist. restrs. and SS energy: 0.223 (S_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: 299 Temperature: 1.050000 Total energy: -669.089313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.089313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.623967 (E_RNA) where: Base-Base interactions energy: -450.673 where: short stacking energy: -189.648 Base-Backbone interact. energy: 0.046 local terms energy: -218.996926 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -659.328291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.328291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.895834 (E_RNA) where: Base-Base interactions energy: -445.558 where: short stacking energy: -183.932 Base-Backbone interact. energy: -0.519 local terms energy: -213.819509 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -605.716589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.716589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.083510 (E_RNA) where: Base-Base interactions energy: -407.469 where: short stacking energy: -159.712 Base-Backbone interact. energy: 0.040 local terms energy: -198.654338 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -525.326203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.326203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.705230 (E_RNA) where: Base-Base interactions energy: -319.151 where: short stacking energy: -136.343 Base-Backbone interact. energy: 0.709 local terms energy: -207.263813 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -434.392523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.392523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.781463 (E_RNA) where: Base-Base interactions energy: -265.517 where: short stacking energy: -126.069 Base-Backbone interact. energy: 4.585 local terms energy: -174.849552 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 1.389 (S_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: 299 Temperature: 1.300000 Total energy: -460.427180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.427180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.228594 (E_RNA) where: Base-Base interactions energy: -281.928 where: short stacking energy: -132.749 Base-Backbone interact. energy: -1.856 local terms energy: -177.444762 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -337.404909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.404909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.612967 (E_RNA) where: Base-Base interactions energy: -195.185 where: short stacking energy: -93.889 Base-Backbone interact. energy: -1.317 local terms energy: -141.111347 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -10.981 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -824.788067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.788067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.836112 (E_RNA) where: Base-Base interactions energy: -586.984 where: short stacking energy: -221.904 Base-Backbone interact. energy: -0.586 local terms energy: -238.265986 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -61.159 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -802.591115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.591115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.632492 (E_RNA) where: Base-Base interactions energy: -554.545 where: short stacking energy: -244.176 Base-Backbone interact. energy: 1.193 local terms energy: -249.281198 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -74.736 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -759.231832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.231832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.824210 (E_RNA) where: Base-Base interactions energy: -530.510 where: short stacking energy: -214.035 Base-Backbone interact. energy: -1.145 local terms energy: -228.169669 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -59.114 Dist. restrs. and SS energy: 0.592 (S_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: 300 Temperature: 1.050000 Total energy: -676.137858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.137858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.770358 (E_RNA) where: Base-Base interactions energy: -469.162 where: short stacking energy: -205.155 Base-Backbone interact. energy: -0.181 local terms energy: -207.426872 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.633 (S_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: -634.433445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.433445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.819331 (E_RNA) where: Base-Base interactions energy: -421.931 where: short stacking energy: -178.802 Base-Backbone interact. energy: 1.443 local terms energy: -215.330444 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -580.330377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.330377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.448578 (E_RNA) where: Base-Base interactions energy: -376.275 where: short stacking energy: -175.047 Base-Backbone interact. energy: 2.866 local terms energy: -207.039065 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -526.470959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.470959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.151064 (E_RNA) where: Base-Base interactions energy: -339.630 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.243 local terms energy: -187.277349 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -418.243729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.243729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.527502 (E_RNA) where: Base-Base interactions energy: -258.689 where: short stacking energy: -129.516 Base-Backbone interact. energy: 1.779 local terms energy: -161.617419 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -368.647324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.647324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.948941 (E_RNA) where: Base-Base interactions energy: -215.074 where: short stacking energy: -96.042 Base-Backbone interact. energy: 0.227 local terms energy: -154.101376 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -399.969380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.969380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.423903 (E_RNA) where: Base-Base interactions energy: -236.682 where: short stacking energy: -98.341 Base-Backbone interact. energy: 1.692 local terms energy: -165.433694 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -825.327419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.327419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.332999 (E_RNA) where: Base-Base interactions energy: -578.651 where: short stacking energy: -219.004 Base-Backbone interact. energy: -1.877 local terms energy: -245.805154 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -60.366 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -806.247854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.247854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.558035 (E_RNA) where: Base-Base interactions energy: -547.756 where: short stacking energy: -233.045 Base-Backbone interact. energy: -0.655 local terms energy: -258.147587 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -67.761 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -763.595734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.595734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.751047 (E_RNA) where: Base-Base interactions energy: -545.434 where: short stacking energy: -223.872 Base-Backbone interact. energy: -2.128 local terms energy: -216.188808 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -61.244 Dist. restrs. and SS energy: 0.155 (S_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: 301 Temperature: 1.050000 Total energy: -650.664833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.664833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.920846 (E_RNA) where: Base-Base interactions energy: -420.242 where: short stacking energy: -178.873 Base-Backbone interact. energy: -0.410 local terms energy: -230.268948 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -666.816334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.816334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.206575 (E_RNA) where: Base-Base interactions energy: -440.406 where: short stacking energy: -193.048 Base-Backbone interact. energy: -0.430 local terms energy: -227.370092 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -563.801845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.801845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.086769 (E_RNA) where: Base-Base interactions energy: -387.425 where: short stacking energy: -152.823 Base-Backbone interact. energy: 3.265 local terms energy: -179.927288 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -512.838804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.838804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.922275 (E_RNA) where: Base-Base interactions energy: -331.686 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.743 local terms energy: -181.493072 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -372.949335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.949335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.444524 (E_RNA) where: Base-Base interactions energy: -220.049 where: short stacking energy: -103.894 Base-Backbone interact. energy: -0.730 local terms energy: -152.665604 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.495 (S_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: 301 Temperature: 1.300000 Total energy: -442.299375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.299375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.855842 (E_RNA) where: Base-Base interactions energy: -279.367 where: short stacking energy: -141.670 Base-Backbone interact. energy: -0.598 local terms energy: -162.890517 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -406.787702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.787702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.477049 (E_RNA) where: Base-Base interactions energy: -259.817 where: short stacking energy: -118.397 Base-Backbone interact. energy: -1.025 local terms energy: -146.634901 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -825.372741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.372741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.143864 (E_RNA) where: Base-Base interactions energy: -557.646 where: short stacking energy: -242.677 Base-Backbone interact. energy: -0.943 local terms energy: -267.554902 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -68.391 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -790.593935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.593935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.301796 (E_RNA) where: Base-Base interactions energy: -547.704 where: short stacking energy: -213.128 Base-Backbone interact. energy: -2.516 local terms energy: -241.081592 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -58.460 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -794.312685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.312685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.581232 (E_RNA) where: Base-Base interactions energy: -547.168 where: short stacking energy: -235.362 Base-Backbone interact. energy: 2.150 local terms energy: -250.563682 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -62.215 Dist. restrs. and SS energy: 1.269 (S_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: 302 Temperature: 1.050000 Total energy: -654.931153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.931153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.683239 (E_RNA) where: Base-Base interactions energy: -443.786 where: short stacking energy: -196.474 Base-Backbone interact. energy: 0.715 local terms energy: -212.612629 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -620.199262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.199262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.411503 (E_RNA) where: Base-Base interactions energy: -401.145 where: short stacking energy: -156.084 Base-Backbone interact. energy: -1.933 local terms energy: -217.333485 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -582.592552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.592552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.809695 (E_RNA) where: Base-Base interactions energy: -385.309 where: short stacking energy: -169.215 Base-Backbone interact. energy: 0.257 local terms energy: -197.758093 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -488.856417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.856417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.406932 (E_RNA) where: Base-Base interactions energy: -296.273 where: short stacking energy: -144.523 Base-Backbone interact. energy: -0.445 local terms energy: -192.688780 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -412.493347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.493347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.326757 (E_RNA) where: Base-Base interactions energy: -240.222 where: short stacking energy: -118.693 Base-Backbone interact. energy: -0.432 local terms energy: -172.672959 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 0.833 (S_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: 302 Temperature: 1.300000 Total energy: -443.042499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.042499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.331519 (E_RNA) where: Base-Base interactions energy: -278.497 where: short stacking energy: -113.422 Base-Backbone interact. energy: 2.303 local terms energy: -167.136815 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.289 (S_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: 302 Temperature: 1.350000 Total energy: -414.433487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.433487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.007032 (E_RNA) where: Base-Base interactions energy: -245.253 where: short stacking energy: -110.847 Base-Backbone interact. energy: -0.004 local terms energy: -169.749923 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -832.295959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.295959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.576095 (E_RNA) where: Base-Base interactions energy: -572.355 where: short stacking energy: -248.307 Base-Backbone interact. energy: -0.666 local terms energy: -260.555142 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -68.190 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -791.749303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.749303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.758627 (E_RNA) where: Base-Base interactions energy: -553.870 where: short stacking energy: -211.285 Base-Backbone interact. energy: 3.012 local terms energy: -241.900155 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -59.658 Dist. restrs. and SS energy: 1.009 (S_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: 303 Temperature: 1.000000 Total energy: -775.754704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.754704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.941990 (E_RNA) where: Base-Base interactions energy: -534.588 where: short stacking energy: -214.846 Base-Backbone interact. energy: -1.075 local terms energy: -240.279795 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -61.113 Dist. restrs. and SS energy: 0.187 (S_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: 303 Temperature: 1.050000 Total energy: -653.100768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.100768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.200541 (E_RNA) where: Base-Base interactions energy: -433.833 where: short stacking energy: -196.946 Base-Backbone interact. energy: 0.705 local terms energy: -220.072160 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -634.689525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.689525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.071565 (E_RNA) where: Base-Base interactions energy: -424.124 where: short stacking energy: -167.597 Base-Backbone interact. energy: -2.935 local terms energy: -208.012547 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -577.329925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.329925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.360383 (E_RNA) where: Base-Base interactions energy: -373.419 where: short stacking energy: -173.132 Base-Backbone interact. energy: -2.103 local terms energy: -201.838925 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -443.060713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.060713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.532080 (E_RNA) where: Base-Base interactions energy: -271.912 where: short stacking energy: -128.197 Base-Backbone interact. energy: -0.442 local terms energy: -171.178371 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. 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: -438.972711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.972711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.031611 (E_RNA) where: Base-Base interactions energy: -263.394 where: short stacking energy: -110.371 Base-Backbone interact. energy: -0.485 local terms energy: -175.152351 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -377.025574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.025574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.998701 (E_RNA) where: Base-Base interactions energy: -221.492 where: short stacking energy: -100.350 Base-Backbone interact. energy: -1.358 local terms energy: -155.148963 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 0.973 (S_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: 303 Temperature: 1.350000 Total energy: -385.407411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.407411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.770375 (E_RNA) where: Base-Base interactions energy: -230.402 where: short stacking energy: -94.021 Base-Backbone interact. energy: -0.442 local terms energy: -154.926844 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -12.989 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -816.405282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.405282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.541299 (E_RNA) where: Base-Base interactions energy: -544.831 where: short stacking energy: -242.870 Base-Backbone interact. energy: -0.136 local terms energy: -271.574083 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -69.282 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -799.502234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.502234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.136590 (E_RNA) where: Base-Base interactions energy: -568.809 where: short stacking energy: -217.467 Base-Backbone interact. energy: 2.074 local terms energy: -233.401308 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -59.635 Dist. restrs. and SS energy: 0.634 (S_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: 304 Temperature: 1.000000 Total energy: -770.894146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.894146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.114630 (E_RNA) where: Base-Base interactions energy: -508.627 where: short stacking energy: -220.489 Base-Backbone interact. energy: 0.362 local terms energy: -262.849297 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -62.405 Dist. restrs. and SS energy: 0.220 (S_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: 304 Temperature: 1.050000 Total energy: -654.647426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.647426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.789049 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -197.182 Base-Backbone interact. energy: -0.572 local terms energy: -218.967775 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -53.254 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -629.302589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.302589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.433424 (E_RNA) where: Base-Base interactions energy: -428.090 where: short stacking energy: -154.250 Base-Backbone interact. energy: -1.057 local terms energy: -200.286162 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -575.932531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.932531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.076499 (E_RNA) where: Base-Base interactions energy: -375.306 where: short stacking energy: -161.106 Base-Backbone interact. energy: 0.442 local terms energy: -201.212596 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -482.328852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.328852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.536396 (E_RNA) where: Base-Base interactions energy: -289.758 where: short stacking energy: -135.213 Base-Backbone interact. energy: -0.971 local terms energy: -191.808295 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -471.342876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.342876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.866764 (E_RNA) where: Base-Base interactions energy: -302.103 where: short stacking energy: -134.340 Base-Backbone interact. energy: -2.019 local terms energy: -167.744493 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.524 (S_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: 304 Temperature: 1.300000 Total energy: -422.968510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.968510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.397464 (E_RNA) where: Base-Base interactions energy: -240.525 where: short stacking energy: -103.222 Base-Backbone interact. energy: -0.882 local terms energy: -181.990238 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -353.171573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.171573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.404807 (E_RNA) where: Base-Base interactions energy: -199.810 where: short stacking energy: -87.898 Base-Backbone interact. energy: 4.982 local terms energy: -158.576601 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -7.604 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -820.867658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.867658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.160004 (E_RNA) where: Base-Base interactions energy: -558.840 where: short stacking energy: -236.701 Base-Backbone interact. energy: -0.677 local terms energy: -261.643431 where: bonds (distance) C4'-P energy: -53.684 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -69.028 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -791.261783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.261783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.773455 (E_RNA) where: Base-Base interactions energy: -550.950 where: short stacking energy: -209.327 Base-Backbone interact. energy: 0.402 local terms energy: -241.225045 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 0.512 (S_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: 305 Temperature: 1.000000 Total energy: -765.103148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.103148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.770173 (E_RNA) where: Base-Base interactions energy: -518.264 where: short stacking energy: -205.631 Base-Backbone interact. energy: -0.579 local terms energy: -246.927226 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -62.669 Dist. restrs. and SS energy: 0.667 (S_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: 305 Temperature: 1.050000 Total energy: -690.894077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.894077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.755323 (E_RNA) where: Base-Base interactions energy: -474.273 where: short stacking energy: -201.361 Base-Backbone interact. energy: 3.822 local terms energy: -221.304825 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.861 (S_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: -634.991766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.991766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.565034 (E_RNA) where: Base-Base interactions energy: -434.197 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.284 local terms energy: -201.083542 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -584.085541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.085541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.652658 (E_RNA) where: Base-Base interactions energy: -374.364 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.924 local terms energy: -209.364275 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -471.904543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.904543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.559409 (E_RNA) where: Base-Base interactions energy: -300.340 where: short stacking energy: -127.856 Base-Backbone interact. energy: -0.671 local terms energy: -171.548677 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -453.693853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.693853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.828188 (E_RNA) where: Base-Base interactions energy: -274.967 where: short stacking energy: -122.861 Base-Backbone interact. energy: 1.212 local terms energy: -180.073089 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -428.390738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.390738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.589669 (E_RNA) where: Base-Base interactions energy: -248.240 where: short stacking energy: -112.626 Base-Backbone interact. energy: -0.262 local terms energy: -181.087797 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -20.715 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -356.941152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.941152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.084732 (E_RNA) where: Base-Base interactions energy: -201.081 where: short stacking energy: -97.045 Base-Backbone interact. energy: 0.166 local terms energy: -156.169539 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -823.740409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.740409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.034033 (E_RNA) where: Base-Base interactions energy: -558.198 where: short stacking energy: -236.403 Base-Backbone interact. energy: 1.188 local terms energy: -267.024103 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -40.668 tors. eta vs tors. theta energy: -69.216 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -784.937412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.937412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.765876 (E_RNA) where: Base-Base interactions energy: -541.541 where: short stacking energy: -204.700 Base-Backbone interact. energy: 0.838 local terms energy: -245.063304 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -53.834 Dist. restrs. and SS energy: 0.828 (S_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: 306 Temperature: 1.000000 Total energy: -763.228753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.228753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.881261 (E_RNA) where: Base-Base interactions energy: -532.010 where: short stacking energy: -215.843 Base-Backbone interact. energy: -0.613 local terms energy: -231.259091 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -57.788 Dist. restrs. and SS energy: 0.653 (S_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: 306 Temperature: 1.050000 Total energy: -673.122604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.122604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.338198 (E_RNA) where: Base-Base interactions energy: -452.964 where: short stacking energy: -198.143 Base-Backbone interact. energy: -0.270 local terms energy: -220.103618 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -645.486619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.486619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.829693 (E_RNA) where: Base-Base interactions energy: -435.661 where: short stacking energy: -187.195 Base-Backbone interact. energy: -1.733 local terms energy: -208.436316 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.343 (S_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: 306 Temperature: 1.150000 Total energy: -568.268764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.268764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.442688 (E_RNA) where: Base-Base interactions energy: -368.288 where: short stacking energy: -163.627 Base-Backbone interact. energy: -1.154 local terms energy: -201.001149 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -484.616887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.616887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.781649 (E_RNA) where: Base-Base interactions energy: -302.972 where: short stacking energy: -140.217 Base-Backbone interact. energy: -0.619 local terms energy: -182.190309 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -448.798493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.798493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.388084 (E_RNA) where: Base-Base interactions energy: -252.516 where: short stacking energy: -123.737 Base-Backbone interact. energy: -1.226 local terms energy: -195.645808 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -433.662563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.662563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.209571 (E_RNA) where: Base-Base interactions energy: -268.975 where: short stacking energy: -138.943 Base-Backbone interact. energy: -1.912 local terms energy: -163.322387 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -359.682491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.682491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.301332 (E_RNA) where: Base-Base interactions energy: -228.975 where: short stacking energy: -105.299 Base-Backbone interact. energy: -1.003 local terms energy: -130.323075 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -15.025 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -821.088258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.088258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.120284 (E_RNA) where: Base-Base interactions energy: -559.447 where: short stacking energy: -228.361 Base-Backbone interact. energy: 0.368 local terms energy: -262.041202 where: bonds (distance) C4'-P energy: -57.961 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -65.033 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -787.641954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.641954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.989939 (E_RNA) where: Base-Base interactions energy: -526.510 where: short stacking energy: -207.150 Base-Backbone interact. energy: -3.284 local terms energy: -258.196016 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -65.007 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -773.808060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.808060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.898137 (E_RNA) where: Base-Base interactions energy: -531.482 where: short stacking energy: -224.040 Base-Backbone interact. energy: -2.025 local terms energy: -240.390384 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -60.353 Dist. restrs. and SS energy: 0.090 (S_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: 307 Temperature: 1.050000 Total energy: -708.521528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.521528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.647656 (E_RNA) where: Base-Base interactions energy: -467.399 where: short stacking energy: -207.287 Base-Backbone interact. energy: -1.657 local terms energy: -240.592062 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 1.126 (S_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: 307 Temperature: 1.100000 Total energy: -659.445420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.445420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.972694 (E_RNA) where: Base-Base interactions energy: -439.082 where: short stacking energy: -179.843 Base-Backbone interact. energy: -1.382 local terms energy: -219.508221 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -572.937371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.937371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.715781 (E_RNA) where: Base-Base interactions energy: -370.097 where: short stacking energy: -159.878 Base-Backbone interact. energy: -1.124 local terms energy: -203.495161 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -481.092809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.092809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.656142 (E_RNA) where: Base-Base interactions energy: -297.061 where: short stacking energy: -147.544 Base-Backbone interact. energy: -0.925 local terms energy: -183.670053 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -455.564280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.564280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.968794 (E_RNA) where: Base-Base interactions energy: -298.733 where: short stacking energy: -131.644 Base-Backbone interact. energy: -0.971 local terms energy: -156.265109 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.405 (S_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: 307 Temperature: 1.300000 Total energy: -445.482488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.482488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.364704 (E_RNA) where: Base-Base interactions energy: -263.500 where: short stacking energy: -121.564 Base-Backbone interact. energy: -0.512 local terms energy: -182.352350 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -20.022 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -389.471216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.471216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.012778 (E_RNA) where: Base-Base interactions energy: -233.983 where: short stacking energy: -113.737 Base-Backbone interact. energy: -1.104 local terms energy: -154.926087 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. 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: -815.271395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.271395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.389860 (E_RNA) where: Base-Base interactions energy: -558.199 where: short stacking energy: -242.486 Base-Backbone interact. energy: -1.036 local terms energy: -256.155553 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -73.187 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -783.332966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.332966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.676761 (E_RNA) where: Base-Base interactions energy: -535.410 where: short stacking energy: -197.083 Base-Backbone interact. energy: -1.950 local terms energy: -247.317110 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -64.583 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -767.967260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.967260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.149578 (E_RNA) where: Base-Base interactions energy: -526.991 where: short stacking energy: -224.797 Base-Backbone interact. energy: -0.350 local terms energy: -240.808966 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -60.513 Dist. restrs. and SS energy: 0.182 (S_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: 308 Temperature: 1.050000 Total energy: -703.518353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.518353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.554172 (E_RNA) where: Base-Base interactions energy: -462.971 where: short stacking energy: -210.491 Base-Backbone interact. energy: 0.192 local terms energy: -241.774245 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -670.025922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.025922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.876588 (E_RNA) where: Base-Base interactions energy: -446.403 where: short stacking energy: -189.699 Base-Backbone interact. energy: -0.737 local terms energy: -223.737309 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -577.391093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.391093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.708173 (E_RNA) where: Base-Base interactions energy: -377.655 where: short stacking energy: -170.659 Base-Backbone interact. energy: 0.310 local terms energy: -200.363453 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -477.194162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.194162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.512990 (E_RNA) where: Base-Base interactions energy: -294.314 where: short stacking energy: -121.800 Base-Backbone interact. energy: 0.088 local terms energy: -183.286952 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. 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: -484.922004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.922004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.927342 (E_RNA) where: Base-Base interactions energy: -302.252 where: short stacking energy: -131.227 Base-Backbone interact. energy: 0.609 local terms energy: -183.284470 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.005 (S_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: 308 Temperature: 1.300000 Total energy: -429.293241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.293241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.962285 (E_RNA) where: Base-Base interactions energy: -254.664 where: short stacking energy: -126.343 Base-Backbone interact. energy: 0.274 local terms energy: -176.572982 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -345.812683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.812683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.407383 (E_RNA) where: Base-Base interactions energy: -186.833 where: short stacking energy: -90.082 Base-Backbone interact. energy: -0.559 local terms energy: -159.016019 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -12.145 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. 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: -827.835983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.835983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.870058 (E_RNA) where: Base-Base interactions energy: -557.151 where: short stacking energy: -241.177 Base-Backbone interact. energy: -0.121 local terms energy: -270.597538 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -69.107 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -785.001450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.001450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.962515 (E_RNA) where: Base-Base interactions energy: -525.401 where: short stacking energy: -215.000 Base-Backbone interact. energy: -0.705 local terms energy: -259.856022 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -57.115 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -67.144 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. 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: -743.377085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.377085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.971866 (E_RNA) where: Base-Base interactions energy: -507.569 where: short stacking energy: -213.534 Base-Backbone interact. energy: -3.265 local terms energy: -233.137427 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 0.595 (S_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: 309 Temperature: 1.050000 Total energy: -678.478771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.478771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.203649 (E_RNA) where: Base-Base interactions energy: -460.888 where: short stacking energy: -199.754 Base-Backbone interact. energy: 0.268 local terms energy: -218.584118 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.725 (S_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: 309 Temperature: 1.100000 Total energy: -650.037304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.037304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.837914 (E_RNA) where: Base-Base interactions energy: -438.463 where: short stacking energy: -192.022 Base-Backbone interact. energy: 0.459 local terms energy: -212.834147 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: 0.801 (S_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: 309 Temperature: 1.150000 Total energy: -568.153207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.153207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.423278 (E_RNA) where: Base-Base interactions energy: -366.110 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.661 local terms energy: -201.651819 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -503.604755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.604755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.172691 (E_RNA) where: Base-Base interactions energy: -315.809 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.082 local terms energy: -188.281608 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. 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: -510.724676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.724676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.644024 (E_RNA) where: Base-Base interactions energy: -338.152 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.439 local terms energy: -173.052795 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.919 (S_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: 309 Temperature: 1.300000 Total energy: -398.598487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.598487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.674106 (E_RNA) where: Base-Base interactions energy: -235.178 where: short stacking energy: -104.108 Base-Backbone interact. energy: -1.615 local terms energy: -161.880974 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -10.708 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -357.825618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.825618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.144989 (E_RNA) where: Base-Base interactions energy: -217.533 where: short stacking energy: -108.302 Base-Backbone interact. energy: 3.111 local terms energy: -143.723376 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -817.345130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.345130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.810626 (E_RNA) where: Base-Base interactions energy: -550.795 where: short stacking energy: -229.541 Base-Backbone interact. energy: -1.299 local terms energy: -265.717089 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -73.006 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -794.384409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.384409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.223795 (E_RNA) where: Base-Base interactions energy: -545.548 where: short stacking energy: -229.363 Base-Backbone interact. energy: 3.096 local terms energy: -252.771387 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -44.168 tors. eta vs tors. theta energy: -65.701 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. 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: -759.987106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.987106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.891132 (E_RNA) where: Base-Base interactions energy: -525.186 where: short stacking energy: -210.976 Base-Backbone interact. energy: 1.085 local terms energy: -236.789440 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: 0.904 (S_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: 310 Temperature: 1.050000 Total energy: -672.899443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.899443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.107077 (E_RNA) where: Base-Base interactions energy: -449.149 where: short stacking energy: -180.638 Base-Backbone interact. energy: -0.803 local terms energy: -223.154877 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.208 (S_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: 310 Temperature: 1.100000 Total energy: -644.970027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.970027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.238733 (E_RNA) where: Base-Base interactions energy: -432.276 where: short stacking energy: -192.174 Base-Backbone interact. energy: -0.463 local terms energy: -212.499935 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -560.650448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.650448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.663357 (E_RNA) where: Base-Base interactions energy: -358.111 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.854 local terms energy: -201.698662 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -518.135839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.135839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.017609 (E_RNA) where: Base-Base interactions energy: -345.404 where: short stacking energy: -146.308 Base-Backbone interact. energy: 1.315 local terms energy: -174.928737 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -473.559666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.559666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.852702 (E_RNA) where: Base-Base interactions energy: -300.323 where: short stacking energy: -124.730 Base-Backbone interact. energy: 3.211 local terms energy: -176.740720 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 0.293 (S_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: 310 Temperature: 1.300000 Total energy: -411.189524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.189524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.311022 (E_RNA) where: Base-Base interactions energy: -242.941 where: short stacking energy: -107.360 Base-Backbone interact. energy: -0.576 local terms energy: -167.793825 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -388.687257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.687257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.775362 (E_RNA) where: Base-Base interactions energy: -217.922 where: short stacking energy: -114.848 Base-Backbone interact. energy: 0.227 local terms energy: -171.080565 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -819.901807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.901807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.409996 (E_RNA) where: Base-Base interactions energy: -563.210 where: short stacking energy: -238.567 Base-Backbone interact. energy: 0.842 local terms energy: -258.042173 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -59.057 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -65.472 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -795.717403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.717403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.125364 (E_RNA) where: Base-Base interactions energy: -551.450 where: short stacking energy: -228.626 Base-Backbone interact. energy: -0.636 local terms energy: -244.039976 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -64.238 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. 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: -755.963767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.963767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.885159 (E_RNA) where: Base-Base interactions energy: -519.899 where: short stacking energy: -213.815 Base-Backbone interact. energy: -0.650 local terms energy: -237.335213 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -62.263 Dist. restrs. and SS energy: 1.921 (S_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: 311 Temperature: 1.050000 Total energy: -689.116129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.116129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.618826 (E_RNA) where: Base-Base interactions energy: -470.058 where: short stacking energy: -188.517 Base-Backbone interact. energy: -1.131 local terms energy: -218.430300 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.503 (S_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: 311 Temperature: 1.100000 Total energy: -636.090876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.090876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.289247 (E_RNA) where: Base-Base interactions energy: -414.638 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.434 local terms energy: -221.216981 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -562.119419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.119419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.248800 (E_RNA) where: Base-Base interactions energy: -385.534 where: short stacking energy: -146.262 Base-Backbone interact. energy: 3.216 local terms energy: -179.930984 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -547.913520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.913520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.767163 (E_RNA) where: Base-Base interactions energy: -357.550 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.072 local terms energy: -191.145463 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -481.514660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.514660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.741244 (E_RNA) where: Base-Base interactions energy: -299.226 where: short stacking energy: -131.058 Base-Backbone interact. energy: -1.772 local terms energy: -180.742867 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 0.227 (S_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: 311 Temperature: 1.300000 Total energy: -425.799732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.799732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.124469 (E_RNA) where: Base-Base interactions energy: -262.350 where: short stacking energy: -111.106 Base-Backbone interact. energy: -0.878 local terms energy: -162.895716 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -321.746465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.746465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.589194 (E_RNA) where: Base-Base interactions energy: -188.717 where: short stacking energy: -82.067 Base-Backbone interact. energy: -0.231 local terms energy: -133.640944 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -1.582 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -820.485854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.485854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.031328 (E_RNA) where: Base-Base interactions energy: -565.892 where: short stacking energy: -246.964 Base-Backbone interact. energy: -0.917 local terms energy: -254.222306 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -73.299 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -784.865564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.865564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.979250 (E_RNA) where: Base-Base interactions energy: -540.625 where: short stacking energy: -214.318 Base-Backbone interact. energy: -0.798 local terms energy: -243.556435 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -59.542 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. 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: -770.254267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.254267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.413623 (E_RNA) where: Base-Base interactions energy: -535.174 where: short stacking energy: -216.100 Base-Backbone interact. energy: -0.133 local terms energy: -235.106651 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -53.626 Dist. restrs. and SS energy: 0.159 (S_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: 312 Temperature: 1.050000 Total energy: -676.883912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.883912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.208436 (E_RNA) where: Base-Base interactions energy: -474.319 where: short stacking energy: -192.854 Base-Backbone interact. energy: 0.076 local terms energy: -202.965348 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 0.325 (S_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: 312 Temperature: 1.100000 Total energy: -678.810673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.810673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.966464 (E_RNA) where: Base-Base interactions energy: -444.457 where: short stacking energy: -180.331 Base-Backbone interact. energy: -1.170 local terms energy: -233.339211 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -537.536964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.536964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.839030 (E_RNA) where: Base-Base interactions energy: -344.750 where: short stacking energy: -148.820 Base-Backbone interact. energy: 0.803 local terms energy: -193.891551 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -505.535740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.535740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.829193 (E_RNA) where: Base-Base interactions energy: -315.274 where: short stacking energy: -136.364 Base-Backbone interact. energy: 3.144 local terms energy: -193.698797 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. 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: -530.674574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.674574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.245029 (E_RNA) where: Base-Base interactions energy: -346.667 where: short stacking energy: -130.973 Base-Backbone interact. energy: -0.854 local terms energy: -183.724061 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.570 (S_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: 312 Temperature: 1.300000 Total energy: -435.269134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.269134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.837358 (E_RNA) where: Base-Base interactions energy: -265.834 where: short stacking energy: -105.866 Base-Backbone interact. energy: -0.860 local terms energy: -169.143772 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -341.073187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.073187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.080524 (E_RNA) where: Base-Base interactions energy: -195.693 where: short stacking energy: -96.967 Base-Backbone interact. energy: -2.253 local terms energy: -143.134505 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -11.594 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -831.766352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.766352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.294694 (E_RNA) where: Base-Base interactions energy: -565.195 where: short stacking energy: -229.408 Base-Backbone interact. energy: -1.140 local terms energy: -265.960114 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -72.010 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -795.694196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.694196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.903554 (E_RNA) where: Base-Base interactions energy: -541.668 where: short stacking energy: -226.303 Base-Backbone interact. energy: -0.920 local terms energy: -253.316153 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -42.829 tors. eta vs tors. theta energy: -62.703 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. 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: -778.636023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.636023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.651443 (E_RNA) where: Base-Base interactions energy: -541.427 where: short stacking energy: -213.152 Base-Backbone interact. energy: -3.764 local terms energy: -233.459768 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -64.211 Dist. restrs. and SS energy: 0.015 (S_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: 313 Temperature: 1.050000 Total energy: -667.613208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.613208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.180561 (E_RNA) where: Base-Base interactions energy: -447.289 where: short stacking energy: -201.858 Base-Backbone interact. energy: -0.961 local terms energy: -220.930536 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -55.715 Dist. restrs. and SS energy: 1.567 (S_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: 313 Temperature: 1.100000 Total energy: -679.060327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.060327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.060327 (E_RNA) where: Base-Base interactions energy: -455.137 where: short stacking energy: -189.570 Base-Backbone interact. energy: 0.536 local terms energy: -224.458930 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -53.496 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -552.280217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.280217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.025445 (E_RNA) where: Base-Base interactions energy: -349.065 where: short stacking energy: -158.146 Base-Backbone interact. energy: -0.258 local terms energy: -203.702156 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -482.114297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.114297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.364748 (E_RNA) where: Base-Base interactions energy: -304.730 where: short stacking energy: -138.598 Base-Backbone interact. energy: -0.665 local terms energy: -176.970367 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -24.827 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. 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: -524.731924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.731924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.670606 (E_RNA) where: Base-Base interactions energy: -352.812 where: short stacking energy: -142.158 Base-Backbone interact. energy: -0.845 local terms energy: -172.013527 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.939 (S_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: 313 Temperature: 1.300000 Total energy: -424.437807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.437807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.811101 (E_RNA) where: Base-Base interactions energy: -261.124 where: short stacking energy: -125.334 Base-Backbone interact. energy: -1.888 local terms energy: -161.799680 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -341.510213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.510213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.703777 (E_RNA) where: Base-Base interactions energy: -202.907 where: short stacking energy: -89.391 Base-Backbone interact. energy: 3.572 local terms energy: -142.368682 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: 0.388 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -819.107271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.107271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.273052 (E_RNA) where: Base-Base interactions energy: -573.912 where: short stacking energy: -244.038 Base-Backbone interact. energy: 0.063 local terms energy: -245.423581 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -70.411 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -782.043751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.043751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.293786 (E_RNA) where: Base-Base interactions energy: -536.075 where: short stacking energy: -218.326 Base-Backbone interact. energy: 0.053 local terms energy: -246.270907 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -57.677 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -778.688896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.688896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.711601 (E_RNA) where: Base-Base interactions energy: -534.924 where: short stacking energy: -211.783 Base-Backbone interact. energy: -1.747 local terms energy: -242.039729 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -59.390 Dist. restrs. and SS energy: 0.023 (S_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: 314 Temperature: 1.050000 Total energy: -668.311825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.311825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.456808 (E_RNA) where: Base-Base interactions energy: -446.016 where: short stacking energy: -192.792 Base-Backbone interact. energy: -1.011 local terms energy: -221.430150 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.145 (S_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: 314 Temperature: 1.100000 Total energy: -621.779967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.779967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.902425 (E_RNA) where: Base-Base interactions energy: -398.914 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.113 local terms energy: -223.875846 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -561.534270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.534270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.878857 (E_RNA) where: Base-Base interactions energy: -355.177 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.973 local terms energy: -205.728006 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -500.921737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.921737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.030107 (E_RNA) where: Base-Base interactions energy: -320.207 where: short stacking energy: -145.139 Base-Backbone interact. energy: -0.926 local terms energy: -179.897307 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. 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: -458.256811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.256811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.285246 (E_RNA) where: Base-Base interactions energy: -286.418 where: short stacking energy: -146.385 Base-Backbone interact. energy: -0.190 local terms energy: -172.677307 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -383.452027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.452027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.717167 (E_RNA) where: Base-Base interactions energy: -218.738 where: short stacking energy: -122.252 Base-Backbone interact. energy: -1.291 local terms energy: -163.688888 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -20.311 Dist. restrs. and SS energy: 0.265 (S_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: 314 Temperature: 1.350000 Total energy: -384.025729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.025729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.421702 (E_RNA) where: Base-Base interactions energy: -232.064 where: short stacking energy: -113.999 Base-Backbone interact. energy: 0.033 local terms energy: -152.391479 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -13.284 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -812.760234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.760234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.072180 (E_RNA) where: Base-Base interactions energy: -550.730 where: short stacking energy: -221.325 Base-Backbone interact. energy: -1.686 local terms energy: -260.656483 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -69.840 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -783.807154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.807154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.049650 (E_RNA) where: Base-Base interactions energy: -556.033 where: short stacking energy: -238.997 Base-Backbone interact. energy: -0.375 local terms energy: -227.640993 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -65.155 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -754.290846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.290846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.839085 (E_RNA) where: Base-Base interactions energy: -521.401 where: short stacking energy: -196.699 Base-Backbone interact. energy: -1.071 local terms energy: -232.367256 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -59.485 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -659.122910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.122910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.539658 (E_RNA) where: Base-Base interactions energy: -440.081 where: short stacking energy: -192.974 Base-Backbone interact. energy: -1.231 local terms energy: -218.227373 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -55.077 Dist. restrs. and SS energy: 0.417 (S_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: 315 Temperature: 1.100000 Total energy: -636.617636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.617636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.950265 (E_RNA) where: Base-Base interactions energy: -437.584 where: short stacking energy: -173.461 Base-Backbone interact. energy: 1.963 local terms energy: -201.329818 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -574.117758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.117758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.014679 (E_RNA) where: Base-Base interactions energy: -375.223 where: short stacking energy: -173.726 Base-Backbone interact. energy: 1.453 local terms energy: -202.244283 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -501.515571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.515571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.915440 (E_RNA) where: Base-Base interactions energy: -322.164 where: short stacking energy: -154.230 Base-Backbone interact. energy: 0.690 local terms energy: -180.441343 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -452.893124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.893124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.130231 (E_RNA) where: Base-Base interactions energy: -292.025 where: short stacking energy: -137.237 Base-Backbone interact. energy: 0.200 local terms energy: -163.304615 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -24.838 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -352.393415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.393415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.610690 (E_RNA) where: Base-Base interactions energy: -188.970 where: short stacking energy: -88.983 Base-Backbone interact. energy: -0.303 local terms energy: -163.337800 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -13.724 Dist. restrs. and SS energy: 0.217 (S_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: 315 Temperature: 1.350000 Total energy: -336.375820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.375820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.477194 (E_RNA) where: Base-Base interactions energy: -191.694 where: short stacking energy: -71.685 Base-Backbone interact. energy: 0.071 local terms energy: -144.854205 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -0.683 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -815.871846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.871846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.261158 (E_RNA) where: Base-Base interactions energy: -555.230 where: short stacking energy: -219.620 Base-Backbone interact. energy: -1.316 local terms energy: -259.714595 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -68.598 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -806.727215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.727215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.327823 (E_RNA) where: Base-Base interactions energy: -552.174 where: short stacking energy: -236.915 Base-Backbone interact. energy: -0.473 local terms energy: -254.680406 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -73.061 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -731.553383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.553383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.003192 (E_RNA) where: Base-Base interactions energy: -508.878 where: short stacking energy: -189.348 Base-Backbone interact. energy: 0.926 local terms energy: -224.051313 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -57.343 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -664.106499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.106499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.685301 (E_RNA) where: Base-Base interactions energy: -431.310 where: short stacking energy: -181.921 Base-Backbone interact. energy: 0.110 local terms energy: -233.484884 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -568.225178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.225178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.457103 (E_RNA) where: Base-Base interactions energy: -369.506 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.033 local terms energy: -198.917857 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -630.964354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.964354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.087246 (E_RNA) where: Base-Base interactions energy: -419.811 where: short stacking energy: -167.297 Base-Backbone interact. energy: 3.380 local terms energy: -214.656158 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -485.117994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.117994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.560497 (E_RNA) where: Base-Base interactions energy: -297.431 where: short stacking energy: -126.583 Base-Backbone interact. energy: -0.543 local terms energy: -187.586847 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. 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: -458.457686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.457686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.776682 (E_RNA) where: Base-Base interactions energy: -283.112 where: short stacking energy: -127.144 Base-Backbone interact. energy: 4.421 local terms energy: -180.085249 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: 0.319 (S_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: 316 Temperature: 1.300000 Total energy: -348.953968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.953968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.315689 (E_RNA) where: Base-Base interactions energy: -207.056 where: short stacking energy: -96.038 Base-Backbone interact. energy: 1.916 local terms energy: -144.176265 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -338.427426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.427426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.858174 (E_RNA) where: Base-Base interactions energy: -187.777 where: short stacking energy: -88.931 Base-Backbone interact. energy: -0.708 local terms energy: -150.373378 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -6.498 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -794.136372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.136372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.597549 (E_RNA) where: Base-Base interactions energy: -551.326 where: short stacking energy: -217.677 Base-Backbone interact. energy: -2.381 local terms energy: -240.891146 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -63.788 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -803.774734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.774734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.829101 (E_RNA) where: Base-Base interactions energy: -552.946 where: short stacking energy: -239.828 Base-Backbone interact. energy: 2.871 local terms energy: -253.754093 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -70.920 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -750.756612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.756612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.162259 (E_RNA) where: Base-Base interactions energy: -519.979 where: short stacking energy: -191.449 Base-Backbone interact. energy: -3.061 local terms energy: -228.121648 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -699.035481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.035481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.875097 (E_RNA) where: Base-Base interactions energy: -476.211 where: short stacking energy: -206.198 Base-Backbone interact. energy: 1.870 local terms energy: -225.534168 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -61.002 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -550.804716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.804716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.098205 (E_RNA) where: Base-Base interactions energy: -343.176 where: short stacking energy: -163.241 Base-Backbone interact. energy: 0.206 local terms energy: -208.129107 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.293 (S_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: 317 Temperature: 1.150000 Total energy: -630.138381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.138381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.838110 (E_RNA) where: Base-Base interactions energy: -413.567 where: short stacking energy: -168.942 Base-Backbone interact. energy: -0.992 local terms energy: -216.278719 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -489.268452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.268452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.692163 (E_RNA) where: Base-Base interactions energy: -306.102 where: short stacking energy: -143.317 Base-Backbone interact. energy: 0.716 local terms energy: -184.305805 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. 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: -479.999453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.999453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.632216 (E_RNA) where: Base-Base interactions energy: -300.914 where: short stacking energy: -130.275 Base-Backbone interact. energy: 1.262 local terms energy: -180.980262 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 0.633 (S_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: 317 Temperature: 1.300000 Total energy: -358.244156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.244156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.980737 (E_RNA) where: Base-Base interactions energy: -200.234 where: short stacking energy: -91.335 Base-Backbone interact. energy: -1.758 local terms energy: -161.989227 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -311.092021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.092021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.581181 (E_RNA) where: Base-Base interactions energy: -184.673 where: short stacking energy: -79.422 Base-Backbone interact. energy: -0.639 local terms energy: -126.269103 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -824.587985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.587985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.987442 (E_RNA) where: Base-Base interactions energy: -573.272 where: short stacking energy: -246.400 Base-Backbone interact. energy: -1.714 local terms energy: -250.001343 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -67.740 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -781.421019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.421019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.664240 (E_RNA) where: Base-Base interactions energy: -535.675 where: short stacking energy: -216.987 Base-Backbone interact. energy: -1.459 local terms energy: -244.530135 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -65.286 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -747.315982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.315982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.411910 (E_RNA) where: Base-Base interactions energy: -517.308 where: short stacking energy: -209.721 Base-Backbone interact. energy: -2.585 local terms energy: -227.519104 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -64.235 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -685.194065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.194065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.708018 (E_RNA) where: Base-Base interactions energy: -437.401 where: short stacking energy: -176.491 Base-Backbone interact. energy: -1.049 local terms energy: -247.257659 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -54.859 Dist. restrs. and SS energy: 0.514 (S_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: 318 Temperature: 1.100000 Total energy: -661.673679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.673679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.726999 (E_RNA) where: Base-Base interactions energy: -440.418 where: short stacking energy: -175.789 Base-Backbone interact. energy: 0.750 local terms energy: -222.059249 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -53.879 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -552.392347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.392347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.597506 (E_RNA) where: Base-Base interactions energy: -363.501 where: short stacking energy: -166.853 Base-Backbone interact. energy: 5.270 local terms energy: -194.366657 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -486.876876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.876876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.870559 (E_RNA) where: Base-Base interactions energy: -308.395 where: short stacking energy: -127.577 Base-Backbone interact. energy: -0.748 local terms energy: -178.726901 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. 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: -469.700967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.700967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.179811 (E_RNA) where: Base-Base interactions energy: -293.691 where: short stacking energy: -149.620 Base-Backbone interact. energy: -0.060 local terms energy: -176.429107 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 0.479 (S_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: 318 Temperature: 1.300000 Total energy: -369.179305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.179305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.516339 (E_RNA) where: Base-Base interactions energy: -208.362 where: short stacking energy: -96.353 Base-Backbone interact. energy: 0.102 local terms energy: -161.256983 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -14.533 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -374.409344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.409344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.881080 (E_RNA) where: Base-Base interactions energy: -205.613 where: short stacking energy: -93.100 Base-Backbone interact. energy: -1.526 local terms energy: -167.741674 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -10.508 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -809.514498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.514498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.646557 (E_RNA) where: Base-Base interactions energy: -550.368 where: short stacking energy: -231.908 Base-Backbone interact. energy: -0.530 local terms energy: -258.747767 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -72.279 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -794.020542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.020542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.603645 (E_RNA) where: Base-Base interactions energy: -536.712 where: short stacking energy: -217.116 Base-Backbone interact. energy: -1.707 local terms energy: -256.184993 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -64.688 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -747.501764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.501764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.157105 (E_RNA) where: Base-Base interactions energy: -519.162 where: short stacking energy: -207.672 Base-Backbone interact. energy: -1.253 local terms energy: -227.741974 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.655 (S_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: 319 Temperature: 1.050000 Total energy: -701.317742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.317742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.041173 (E_RNA) where: Base-Base interactions energy: -475.883 where: short stacking energy: -206.508 Base-Backbone interact. energy: -1.251 local terms energy: -224.906735 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -680.872585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.872585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.046175 (E_RNA) where: Base-Base interactions energy: -463.355 where: short stacking energy: -185.681 Base-Backbone interact. energy: 0.203 local terms energy: -217.894218 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.174 (S_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: 319 Temperature: 1.150000 Total energy: -533.531237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.531237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.889976 (E_RNA) where: Base-Base interactions energy: -334.300 where: short stacking energy: -165.770 Base-Backbone interact. energy: 0.230 local terms energy: -199.820202 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -490.468438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.468438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.459839 (E_RNA) where: Base-Base interactions energy: -304.219 where: short stacking energy: -150.792 Base-Backbone interact. energy: -0.421 local terms energy: -186.819871 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. 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: -489.593043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.593043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.020396 (E_RNA) where: Base-Base interactions energy: -306.809 where: short stacking energy: -144.979 Base-Backbone interact. energy: -0.974 local terms energy: -182.238021 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 0.427 (S_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: 319 Temperature: 1.300000 Total energy: -390.423477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.423477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.146704 (E_RNA) where: Base-Base interactions energy: -225.978 where: short stacking energy: -105.721 Base-Backbone interact. energy: 2.211 local terms energy: -167.380460 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -355.089247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.089247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.249883 (E_RNA) where: Base-Base interactions energy: -210.395 where: short stacking energy: -105.370 Base-Backbone interact. energy: -0.181 local terms energy: -144.673772 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -15.855 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -821.636103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.636103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.310805 (E_RNA) where: Base-Base interactions energy: -562.818 where: short stacking energy: -236.033 Base-Backbone interact. energy: -0.712 local terms energy: -258.781084 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -53.691 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -68.185 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -787.583496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.583496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.881596 (E_RNA) where: Base-Base interactions energy: -550.830 where: short stacking energy: -224.464 Base-Backbone interact. energy: -0.992 local terms energy: -236.060248 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -63.191 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -752.621301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.621301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.964342 (E_RNA) where: Base-Base interactions energy: -527.110 where: short stacking energy: -204.269 Base-Backbone interact. energy: 0.153 local terms energy: -226.007651 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -60.323 Dist. restrs. and SS energy: 0.343 (S_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: 320 Temperature: 1.050000 Total energy: -702.700453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.700453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.050028 (E_RNA) where: Base-Base interactions energy: -474.136 where: short stacking energy: -199.522 Base-Backbone interact. energy: -0.449 local terms energy: -228.464999 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -54.107 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -677.456295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.456295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.738272 (E_RNA) where: Base-Base interactions energy: -463.322 where: short stacking energy: -191.999 Base-Backbone interact. energy: 3.052 local terms energy: -217.468972 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.282 (S_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: 320 Temperature: 1.150000 Total energy: -545.192860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.192860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.171616 (E_RNA) where: Base-Base interactions energy: -330.551 where: short stacking energy: -137.286 Base-Backbone interact. energy: -0.684 local terms energy: -214.936708 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -502.993357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.993357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.651973 (E_RNA) where: Base-Base interactions energy: -312.834 where: short stacking energy: -147.386 Base-Backbone interact. energy: 0.425 local terms energy: -191.242962 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -495.576864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.576864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.074003 (E_RNA) where: Base-Base interactions energy: -305.297 where: short stacking energy: -135.861 Base-Backbone interact. energy: 0.818 local terms energy: -191.594985 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 0.497 (S_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: 320 Temperature: 1.300000 Total energy: -377.726121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.726121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.426905 (E_RNA) where: Base-Base interactions energy: -218.504 where: short stacking energy: -108.472 Base-Backbone interact. energy: -1.603 local terms energy: -158.319375 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -358.538883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.538883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.381687 (E_RNA) where: Base-Base interactions energy: -204.593 where: short stacking energy: -105.040 Base-Backbone interact. energy: -0.668 local terms energy: -154.120485 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -817.577559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.577559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.077933 (E_RNA) where: Base-Base interactions energy: -559.080 where: short stacking energy: -249.173 Base-Backbone interact. energy: 0.363 local terms energy: -259.361629 where: bonds (distance) C4'-P energy: -50.052 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -71.844 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -775.807900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.807900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.304991 (E_RNA) where: Base-Base interactions energy: -538.437 where: short stacking energy: -218.670 Base-Backbone interact. energy: 0.118 local terms energy: -237.985777 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -55.511 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -765.931732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.931732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.059751 (E_RNA) where: Base-Base interactions energy: -528.577 where: short stacking energy: -209.373 Base-Backbone interact. energy: -1.803 local terms energy: -235.679901 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -60.483 Dist. restrs. and SS energy: 0.128 (S_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: 321 Temperature: 1.050000 Total energy: -711.954437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.954437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.665647 (E_RNA) where: Base-Base interactions energy: -483.478 where: short stacking energy: -214.213 Base-Backbone interact. energy: 1.819 local terms energy: -231.005980 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.711 (S_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: 321 Temperature: 1.100000 Total energy: -654.068184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.068184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.627480 (E_RNA) where: Base-Base interactions energy: -455.849 where: short stacking energy: -181.613 Base-Backbone interact. energy: -1.940 local terms energy: -196.838061 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 0.559 (S_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: 321 Temperature: 1.150000 Total energy: -533.523716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.523716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.000903 (E_RNA) where: Base-Base interactions energy: -319.786 where: short stacking energy: -145.253 Base-Backbone interact. energy: 0.804 local terms energy: -215.018968 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -500.670626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.670626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.585706 (E_RNA) where: Base-Base interactions energy: -298.412 where: short stacking energy: -133.287 Base-Backbone interact. energy: 4.521 local terms energy: -207.694746 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -467.281196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.281196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.569665 (E_RNA) where: Base-Base interactions energy: -280.891 where: short stacking energy: -123.539 Base-Backbone interact. energy: -0.730 local terms energy: -185.948856 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.288 (S_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: 321 Temperature: 1.300000 Total energy: -409.379366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.379366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.794018 (E_RNA) where: Base-Base interactions energy: -246.625 where: short stacking energy: -123.638 Base-Backbone interact. energy: -0.421 local terms energy: -162.748722 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -348.139474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.139474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.005136 (E_RNA) where: Base-Base interactions energy: -189.764 where: short stacking energy: -80.624 Base-Backbone interact. energy: 0.575 local terms energy: -159.816052 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -820.982838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.982838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.100227 (E_RNA) where: Base-Base interactions energy: -564.111 where: short stacking energy: -244.208 Base-Backbone interact. energy: 0.069 local terms energy: -257.058299 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -55.071 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -71.630 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -806.705209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.705209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.761440 (E_RNA) where: Base-Base interactions energy: -554.485 where: short stacking energy: -235.609 Base-Backbone interact. energy: -0.692 local terms energy: -251.584562 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -62.471 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -780.889135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.889135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.391113 (E_RNA) where: Base-Base interactions energy: -538.170 where: short stacking energy: -215.790 Base-Backbone interact. energy: -1.705 local terms energy: -241.516018 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -64.868 Dist. restrs. and SS energy: 0.502 (S_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: 322 Temperature: 1.050000 Total energy: -681.461980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.461980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.666793 (E_RNA) where: Base-Base interactions energy: -462.589 where: short stacking energy: -215.258 Base-Backbone interact. energy: 0.593 local terms energy: -220.670441 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 1.205 (S_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: 322 Temperature: 1.100000 Total energy: -640.707711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.707711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.971488 (E_RNA) where: Base-Base interactions energy: -443.146 where: short stacking energy: -164.189 Base-Backbone interact. energy: -1.362 local terms energy: -196.462521 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.264 (S_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: 322 Temperature: 1.150000 Total energy: -548.458736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.458736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.824555 (E_RNA) where: Base-Base interactions energy: -341.625 where: short stacking energy: -136.328 Base-Backbone interact. energy: 3.727 local terms energy: -210.926120 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -495.647482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.647482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.917392 (E_RNA) where: Base-Base interactions energy: -315.014 where: short stacking energy: -132.527 Base-Backbone interact. energy: 1.619 local terms energy: -182.522558 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -452.925679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.925679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.514119 (E_RNA) where: Base-Base interactions energy: -280.033 where: short stacking energy: -120.538 Base-Backbone interact. energy: -2.007 local terms energy: -171.474112 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.588 (S_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: 322 Temperature: 1.300000 Total energy: -434.042165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.042165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.500233 (E_RNA) where: Base-Base interactions energy: -254.706 where: short stacking energy: -127.484 Base-Backbone interact. energy: -0.437 local terms energy: -179.357295 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -383.138174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.138174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.778347 (E_RNA) where: Base-Base interactions energy: -219.226 where: short stacking energy: -105.184 Base-Backbone interact. energy: -1.855 local terms energy: -162.697959 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -811.005115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.005115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.001318 (E_RNA) where: Base-Base interactions energy: -545.113 where: short stacking energy: -242.601 Base-Backbone interact. energy: -0.677 local terms energy: -266.210825 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -70.451 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -774.760814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.760814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.777074 (E_RNA) where: Base-Base interactions energy: -530.525 where: short stacking energy: -221.567 Base-Backbone interact. energy: -0.258 local terms energy: -243.993583 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -62.558 Dist. restrs. and SS energy: 0.016 (S_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: 323 Temperature: 1.000000 Total energy: -766.814289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.814289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.186456 (E_RNA) where: Base-Base interactions energy: -524.349 where: short stacking energy: -204.366 Base-Backbone interact. energy: -1.234 local terms energy: -241.603206 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: 0.372 (S_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: 323 Temperature: 1.050000 Total energy: -649.292961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.292961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.368127 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -197.255 Base-Backbone interact. energy: 6.080 local terms energy: -219.521840 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -644.308681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.308681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.758137 (E_RNA) where: Base-Base interactions energy: -432.986 where: short stacking energy: -182.529 Base-Backbone interact. energy: -0.250 local terms energy: -211.522502 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.449 (S_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: 323 Temperature: 1.150000 Total energy: -492.799316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.799316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.181064 (E_RNA) where: Base-Base interactions energy: -301.792 where: short stacking energy: -146.473 Base-Backbone interact. energy: 0.355 local terms energy: -191.743682 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -528.221459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.221459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.725337 (E_RNA) where: Base-Base interactions energy: -331.660 where: short stacking energy: -146.688 Base-Backbone interact. energy: -0.962 local terms energy: -196.103223 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -427.642412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.642412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.971101 (E_RNA) where: Base-Base interactions energy: -271.874 where: short stacking energy: -107.977 Base-Backbone interact. energy: -0.647 local terms energy: -155.449817 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.329 (S_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: 323 Temperature: 1.300000 Total energy: -384.968138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.968138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.728638 (E_RNA) where: Base-Base interactions energy: -234.164 where: short stacking energy: -101.337 Base-Backbone interact. energy: -1.065 local terms energy: -151.499109 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -329.367114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.367114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.663327 (E_RNA) where: Base-Base interactions energy: -202.927 where: short stacking energy: -89.630 Base-Backbone interact. energy: -2.227 local terms energy: -124.509458 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -1.450 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -827.629614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.629614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.948694 (E_RNA) where: Base-Base interactions energy: -568.587 where: short stacking energy: -249.012 Base-Backbone interact. energy: -0.736 local terms energy: -258.625575 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -73.538 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -770.394630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.394630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.042678 (E_RNA) where: Base-Base interactions energy: -539.825 where: short stacking energy: -236.105 Base-Backbone interact. energy: -0.556 local terms energy: -230.661685 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -59.703 Dist. restrs. and SS energy: 0.648 (S_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: 324 Temperature: 1.000000 Total energy: -782.796190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.796190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.475613 (E_RNA) where: Base-Base interactions energy: -537.859 where: short stacking energy: -218.763 Base-Backbone interact. energy: -1.645 local terms energy: -243.972238 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -58.718 Dist. restrs. and SS energy: 0.679 (S_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: 324 Temperature: 1.050000 Total energy: -638.871046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.871046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.165621 (E_RNA) where: Base-Base interactions energy: -434.537 where: short stacking energy: -193.982 Base-Backbone interact. energy: -0.147 local terms energy: -204.481470 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -688.396581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.396581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.236522 (E_RNA) where: Base-Base interactions energy: -468.138 where: short stacking energy: -194.309 Base-Backbone interact. energy: -0.483 local terms energy: -220.615531 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.840 (S_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: 324 Temperature: 1.150000 Total energy: -485.748042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.748042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.012398 (E_RNA) where: Base-Base interactions energy: -293.142 where: short stacking energy: -124.495 Base-Backbone interact. energy: 3.396 local terms energy: -196.266500 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -553.368111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.368111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.540507 (E_RNA) where: Base-Base interactions energy: -365.932 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.024 local terms energy: -187.584359 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -434.369326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.369326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.211847 (E_RNA) where: Base-Base interactions energy: -243.875 where: short stacking energy: -124.644 Base-Backbone interact. energy: -1.144 local terms energy: -190.193353 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 0.843 (S_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: 324 Temperature: 1.300000 Total energy: -434.474562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.474562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.292603 (E_RNA) where: Base-Base interactions energy: -268.436 where: short stacking energy: -112.459 Base-Backbone interact. energy: -0.376 local terms energy: -169.480408 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -337.725401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.725401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.094053 (E_RNA) where: Base-Base interactions energy: -183.490 where: short stacking energy: -83.281 Base-Backbone interact. energy: 3.854 local terms energy: -158.458151 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -817.289148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.289148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.719575 (E_RNA) where: Base-Base interactions energy: -560.864 where: short stacking energy: -237.099 Base-Backbone interact. energy: -0.771 local terms energy: -256.084295 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -69.291 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -788.443521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.443521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.669529 (E_RNA) where: Base-Base interactions energy: -544.099 where: short stacking energy: -209.018 Base-Backbone interact. energy: -0.246 local terms energy: -244.324377 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -57.886 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -746.838332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.838332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.344030 (E_RNA) where: Base-Base interactions energy: -510.566 where: short stacking energy: -206.538 Base-Backbone interact. energy: -1.302 local terms energy: -235.475697 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -55.096 Dist. restrs. and SS energy: 0.506 (S_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: 325 Temperature: 1.050000 Total energy: -713.981546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.981546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.654383 (E_RNA) where: Base-Base interactions energy: -478.513 where: short stacking energy: -193.857 Base-Backbone interact. energy: -0.418 local terms energy: -235.723207 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.673 (S_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: 325 Temperature: 1.100000 Total energy: -636.190263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.190263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.744436 (E_RNA) where: Base-Base interactions energy: -408.473 where: short stacking energy: -189.319 Base-Backbone interact. energy: 1.146 local terms energy: -229.417468 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -592.739445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.739445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.517778 (E_RNA) where: Base-Base interactions energy: -379.944 where: short stacking energy: -174.089 Base-Backbone interact. energy: -2.741 local terms energy: -210.832956 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -467.985064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.985064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.355655 (E_RNA) where: Base-Base interactions energy: -290.116 where: short stacking energy: -123.542 Base-Backbone interact. energy: -0.157 local terms energy: -178.083233 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -26.304 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -444.827512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.827512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.041768 (E_RNA) where: Base-Base interactions energy: -279.043 where: short stacking energy: -133.534 Base-Backbone interact. energy: 1.011 local terms energy: -167.009748 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -403.985367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.985367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.140942 (E_RNA) where: Base-Base interactions energy: -247.645 where: short stacking energy: -113.671 Base-Backbone interact. energy: 3.527 local terms energy: -161.023457 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -301.507864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.507864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.354681 (E_RNA) where: Base-Base interactions energy: -164.277 where: short stacking energy: -88.516 Base-Backbone interact. energy: 0.987 local terms energy: -142.064228 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -814.673953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.673953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.167621 (E_RNA) where: Base-Base interactions energy: -562.590 where: short stacking energy: -230.709 Base-Backbone interact. energy: -2.304 local terms energy: -250.273554 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -768.805872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.805872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.343763 (E_RNA) where: Base-Base interactions energy: -519.343 where: short stacking energy: -209.708 Base-Backbone interact. energy: -0.148 local terms energy: -249.853018 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. 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: -747.742738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.742738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.039506 (E_RNA) where: Base-Base interactions energy: -502.229 where: short stacking energy: -206.233 Base-Backbone interact. energy: -0.832 local terms energy: -244.978170 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -56.419 Dist. restrs. and SS energy: 0.297 (S_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: 326 Temperature: 1.050000 Total energy: -711.848088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.848088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.078820 (E_RNA) where: Base-Base interactions energy: -496.293 where: short stacking energy: -195.448 Base-Backbone interact. energy: 0.316 local terms energy: -216.101344 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 0.231 (S_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: 326 Temperature: 1.100000 Total energy: -631.036233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.036233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.383729 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -181.905 Base-Backbone interact. energy: -0.409 local terms energy: -217.842236 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -559.879555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.879555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.514011 (E_RNA) where: Base-Base interactions energy: -352.938 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.478 local terms energy: -207.097480 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -438.450554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.450554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.565050 (E_RNA) where: Base-Base interactions energy: -262.454 where: short stacking energy: -129.855 Base-Backbone interact. energy: -0.857 local terms energy: -175.254659 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. 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: -465.677935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.677935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.342701 (E_RNA) where: Base-Base interactions energy: -289.555 where: short stacking energy: -127.865 Base-Backbone interact. energy: -0.146 local terms energy: -176.642241 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -453.183085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.183085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.313657 (E_RNA) where: Base-Base interactions energy: -270.483 where: short stacking energy: -116.906 Base-Backbone interact. energy: 0.478 local terms energy: -183.309038 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -341.232157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.232157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.117007 (E_RNA) where: Base-Base interactions energy: -180.201 where: short stacking energy: -90.980 Base-Backbone interact. energy: -0.296 local terms energy: -163.620270 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -812.946938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.946938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.203966 (E_RNA) where: Base-Base interactions energy: -559.339 where: short stacking energy: -236.640 Base-Backbone interact. energy: -1.057 local terms energy: -252.808004 where: bonds (distance) C4'-P energy: -54.885 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -66.044 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -784.169043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.169043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.253466 (E_RNA) where: Base-Base interactions energy: -540.950 where: short stacking energy: -203.403 Base-Backbone interact. energy: -0.677 local terms energy: -242.627036 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -55.375 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -743.075886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.075886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.268029 (E_RNA) where: Base-Base interactions energy: -510.319 where: short stacking energy: -208.762 Base-Backbone interact. energy: -2.590 local terms energy: -230.359118 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.192 (S_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: 327 Temperature: 1.050000 Total energy: -721.335112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.335112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.769440 (E_RNA) where: Base-Base interactions energy: -473.463 where: short stacking energy: -210.100 Base-Backbone interact. energy: -0.895 local terms energy: -247.411716 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -61.223 Dist. restrs. and SS energy: 0.434 (S_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: 327 Temperature: 1.100000 Total energy: -621.650289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.650289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.808248 (E_RNA) where: Base-Base interactions energy: -406.705 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.546 local terms energy: -214.557319 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -580.314603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.314603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.894864 (E_RNA) where: Base-Base interactions energy: -386.898 where: short stacking energy: -159.145 Base-Backbone interact. energy: -1.327 local terms energy: -192.669235 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -431.132686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.132686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.320483 (E_RNA) where: Base-Base interactions energy: -253.709 where: short stacking energy: -132.517 Base-Backbone interact. energy: 2.610 local terms energy: -180.220847 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. 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: -444.749361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.749361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.984342 (E_RNA) where: Base-Base interactions energy: -275.287 where: short stacking energy: -119.853 Base-Backbone interact. energy: 6.918 local terms energy: -176.615341 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -425.748432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.748432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.052390 (E_RNA) where: Base-Base interactions energy: -228.430 where: short stacking energy: -99.422 Base-Backbone interact. energy: 0.131 local terms energy: -197.753786 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -323.264164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.264164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.119128 (E_RNA) where: Base-Base interactions energy: -180.316 where: short stacking energy: -88.385 Base-Backbone interact. energy: -1.135 local terms energy: -147.667868 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -14.260 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -807.763563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.763563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.127851 (E_RNA) where: Base-Base interactions energy: -547.300 where: short stacking energy: -231.526 Base-Backbone interact. energy: 0.305 local terms energy: -261.133050 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -69.500 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -776.748948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.748948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.005906 (E_RNA) where: Base-Base interactions energy: -528.243 where: short stacking energy: -225.020 Base-Backbone interact. energy: -0.317 local terms energy: -248.446444 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -62.116 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -753.771724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.771724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.627926 (E_RNA) where: Base-Base interactions energy: -514.548 where: short stacking energy: -198.504 Base-Backbone interact. energy: -3.302 local terms energy: -236.777278 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -56.206 Dist. restrs. and SS energy: 0.856 (S_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: 328 Temperature: 1.050000 Total energy: -721.384118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.384118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.156276 (E_RNA) where: Base-Base interactions energy: -481.999 where: short stacking energy: -210.266 Base-Backbone interact. energy: -0.359 local terms energy: -239.797759 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -58.879 Dist. restrs. and SS energy: 0.772 (S_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: 328 Temperature: 1.100000 Total energy: -629.692847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.692847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.413407 (E_RNA) where: Base-Base interactions energy: -423.644 where: short stacking energy: -166.722 Base-Backbone interact. energy: 3.298 local terms energy: -210.067236 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -576.223544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.223544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.336645 (E_RNA) where: Base-Base interactions energy: -380.376 where: short stacking energy: -162.680 Base-Backbone interact. energy: 0.892 local terms energy: -196.852697 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. 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: -454.055412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.055412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.214610 (E_RNA) where: Base-Base interactions energy: -287.064 where: short stacking energy: -109.902 Base-Backbone interact. energy: -1.323 local terms energy: -165.828348 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -415.721085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.721085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.441520 (E_RNA) where: Base-Base interactions energy: -241.471 where: short stacking energy: -112.193 Base-Backbone interact. energy: -0.248 local terms energy: -180.722831 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -429.270426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.270426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.681133 (E_RNA) where: Base-Base interactions energy: -266.108 where: short stacking energy: -110.754 Base-Backbone interact. energy: -1.592 local terms energy: -164.981693 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -312.491164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.491164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.285343 (E_RNA) where: Base-Base interactions energy: -148.069 where: short stacking energy: -71.684 Base-Backbone interact. energy: 1.702 local terms energy: -167.919132 where: bonds (distance) C4'-P energy: -58.485 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -9.050 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -818.131280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.131280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.215720 (E_RNA) where: Base-Base interactions energy: -557.303 where: short stacking energy: -247.288 Base-Backbone interact. energy: -0.602 local terms energy: -260.310929 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -70.119 Dist. restrs. and SS energy: 0.084 (S_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: -751.251729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.251729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.879995 (E_RNA) where: Base-Base interactions energy: -506.087 where: short stacking energy: -195.764 Base-Backbone interact. energy: -2.097 local terms energy: -243.696038 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -54.263 Dist. restrs. and SS energy: 0.628 (S_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: 329 Temperature: 1.000000 Total energy: -781.593327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.593327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.560971 (E_RNA) where: Base-Base interactions energy: -536.823 where: short stacking energy: -220.414 Base-Backbone interact. energy: -1.250 local terms energy: -244.487862 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -61.952 Dist. restrs. and SS energy: 0.968 (S_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: 329 Temperature: 1.050000 Total energy: -673.087551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.087551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.505128 (E_RNA) where: Base-Base interactions energy: -454.875 where: short stacking energy: -195.356 Base-Backbone interact. energy: -1.077 local terms energy: -217.552953 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -665.334616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.334616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.770481 (E_RNA) where: Base-Base interactions energy: -452.637 where: short stacking energy: -177.745 Base-Backbone interact. energy: -1.149 local terms energy: -212.983743 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 1.436 (S_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: 329 Temperature: 1.150000 Total energy: -568.823860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.823860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.493299 (E_RNA) where: Base-Base interactions energy: -360.369 where: short stacking energy: -176.448 Base-Backbone interact. energy: 0.235 local terms energy: -209.358695 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. 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: -459.318008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.318008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.924615 (E_RNA) where: Base-Base interactions energy: -275.446 where: short stacking energy: -134.472 Base-Backbone interact. energy: 0.990 local terms energy: -185.468951 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -443.182218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.182218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.601246 (E_RNA) where: Base-Base interactions energy: -267.599 where: short stacking energy: -109.661 Base-Backbone interact. energy: 0.818 local terms energy: -176.820187 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -442.973720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.973720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.577883 (E_RNA) where: Base-Base interactions energy: -272.602 where: short stacking energy: -117.309 Base-Backbone interact. energy: -0.647 local terms energy: -174.328783 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -301.103732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.103732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.550321 (E_RNA) where: Base-Base interactions energy: -149.816 where: short stacking energy: -86.777 Base-Backbone interact. energy: 0.944 local terms energy: -154.678392 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -829.644064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.644064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.236258 (E_RNA) where: Base-Base interactions energy: -558.767 where: short stacking energy: -241.151 Base-Backbone interact. energy: -0.387 local terms energy: -271.082865 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -57.131 flat angles P-C4'-P energy: -46.133 tors. eta vs tors. theta energy: -71.006 Dist. restrs. and SS energy: 0.592 (S_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: -772.968112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.968112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.370902 (E_RNA) where: Base-Base interactions energy: -534.763 where: short stacking energy: -210.929 Base-Backbone interact. energy: -3.134 local terms energy: -236.473324 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -771.501741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.501741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.124628 (E_RNA) where: Base-Base interactions energy: -534.205 where: short stacking energy: -219.063 Base-Backbone interact. energy: -1.583 local terms energy: -236.335860 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -60.254 Dist. restrs. and SS energy: 0.623 (S_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: 330 Temperature: 1.050000 Total energy: -648.403059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.403059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.712269 (E_RNA) where: Base-Base interactions energy: -424.825 where: short stacking energy: -174.964 Base-Backbone interact. energy: 0.969 local terms energy: -224.856268 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.309 (S_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: 330 Temperature: 1.100000 Total energy: -680.982352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.982352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.516240 (E_RNA) where: Base-Base interactions energy: -451.536 where: short stacking energy: -193.236 Base-Backbone interact. energy: -1.113 local terms energy: -228.867181 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -53.506 Dist. restrs. and SS energy: 0.534 (S_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: 330 Temperature: 1.150000 Total energy: -534.357584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.357584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.840549 (E_RNA) where: Base-Base interactions energy: -345.054 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.040 local terms energy: -189.746813 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. 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: -511.585781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.585781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.005528 (E_RNA) where: Base-Base interactions energy: -300.203 where: short stacking energy: -162.439 Base-Backbone interact. energy: 1.870 local terms energy: -214.672383 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -435.589779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.589779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.605686 (E_RNA) where: Base-Base interactions energy: -252.418 where: short stacking energy: -109.280 Base-Backbone interact. energy: 3.337 local terms energy: -186.524416 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -472.625324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.625324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.813496 (E_RNA) where: Base-Base interactions energy: -302.335 where: short stacking energy: -124.471 Base-Backbone interact. energy: -0.660 local terms energy: -173.818916 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -322.414654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.414654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.979155 (E_RNA) where: Base-Base interactions energy: -168.008 where: short stacking energy: -82.001 Base-Backbone interact. energy: -0.065 local terms energy: -154.906079 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -9.489 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -808.689922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.689922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.247780 (E_RNA) where: Base-Base interactions energy: -550.865 where: short stacking energy: -240.277 Base-Backbone interact. energy: 1.481 local terms energy: -259.863909 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -57.416 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -70.579 Dist. restrs. and SS energy: 0.558 (S_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: -763.321408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.321408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.948810 (E_RNA) where: Base-Base interactions energy: -530.883 where: short stacking energy: -214.703 Base-Backbone interact. energy: -2.570 local terms energy: -231.495909 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -756.308855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.308855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.718181 (E_RNA) where: Base-Base interactions energy: -516.617 where: short stacking energy: -215.900 Base-Backbone interact. energy: -0.364 local terms energy: -239.736950 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -55.183 Dist. restrs. and SS energy: 0.409 (S_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: 331 Temperature: 1.050000 Total energy: -686.465557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.465557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.793620 (E_RNA) where: Base-Base interactions energy: -458.073 where: short stacking energy: -202.392 Base-Backbone interact. energy: -0.552 local terms energy: -228.169084 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.328 (S_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: 331 Temperature: 1.100000 Total energy: -637.035531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.035531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.876698 (E_RNA) where: Base-Base interactions energy: -427.404 where: short stacking energy: -186.349 Base-Backbone interact. energy: 0.118 local terms energy: -210.591065 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.841 (S_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: 331 Temperature: 1.150000 Total energy: -579.270986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.270986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.462826 (E_RNA) where: Base-Base interactions energy: -365.479 where: short stacking energy: -154.996 Base-Backbone interact. energy: 0.239 local terms energy: -214.222713 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. 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: -478.144940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.144940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.166215 (E_RNA) where: Base-Base interactions energy: -297.763 where: short stacking energy: -119.515 Base-Backbone interact. energy: -1.274 local terms energy: -179.129647 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -467.566290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.566290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.492655 (E_RNA) where: Base-Base interactions energy: -295.448 where: short stacking energy: -131.616 Base-Backbone interact. energy: 0.070 local terms energy: -175.115420 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 2.926 (S_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: 331 Temperature: 1.300000 Total energy: -426.506371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.506371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.941019 (E_RNA) where: Base-Base interactions energy: -251.311 where: short stacking energy: -115.515 Base-Backbone interact. energy: 0.280 local terms energy: -175.909915 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -362.496796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.496796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.741784 (E_RNA) where: Base-Base interactions energy: -195.127 where: short stacking energy: -97.644 Base-Backbone interact. energy: -0.425 local terms energy: -167.189350 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -13.705 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -813.296662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.296662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.214035 (E_RNA) where: Base-Base interactions energy: -555.650 where: short stacking energy: -237.952 Base-Backbone interact. energy: -0.914 local terms energy: -257.650328 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -72.657 Dist. restrs. and SS energy: 0.917 (S_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: -765.886356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.886356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.114001 (E_RNA) where: Base-Base interactions energy: -530.853 where: short stacking energy: -210.578 Base-Backbone interact. energy: -2.701 local terms energy: -233.560099 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -778.670218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.670218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.776859 (E_RNA) where: Base-Base interactions energy: -528.089 where: short stacking energy: -224.201 Base-Backbone interact. energy: -1.454 local terms energy: -249.233479 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -64.320 Dist. restrs. and SS energy: 0.107 (S_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: 332 Temperature: 1.050000 Total energy: -702.826138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.826138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.949139 (E_RNA) where: Base-Base interactions energy: -460.272 where: short stacking energy: -218.161 Base-Backbone interact. energy: 1.037 local terms energy: -243.713795 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -57.433 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -57.965 Dist. restrs. and SS energy: 0.123 (S_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: 332 Temperature: 1.100000 Total energy: -654.011605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.011605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.135705 (E_RNA) where: Base-Base interactions energy: -442.344 where: short stacking energy: -196.866 Base-Backbone interact. energy: -0.895 local terms energy: -210.896986 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.124 (S_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: 332 Temperature: 1.150000 Total energy: -555.088061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.088061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.580881 (E_RNA) where: Base-Base interactions energy: -337.616 where: short stacking energy: -152.209 Base-Backbone interact. energy: -0.798 local terms energy: -217.166646 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -487.781310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.781310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.750993 (E_RNA) where: Base-Base interactions energy: -289.893 where: short stacking energy: -121.868 Base-Backbone interact. energy: 2.658 local terms energy: -205.516374 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -436.897089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.897089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.220266 (E_RNA) where: Base-Base interactions energy: -263.880 where: short stacking energy: -129.919 Base-Backbone interact. energy: 0.819 local terms energy: -174.158656 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -20.165 Dist. restrs. and SS energy: 0.323 (S_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: 332 Temperature: 1.300000 Total energy: -422.758769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.758769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.771377 (E_RNA) where: Base-Base interactions energy: -255.500 where: short stacking energy: -118.064 Base-Backbone interact. energy: -0.611 local terms energy: -167.660361 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -17.725 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -389.553073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.553073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.017387 (E_RNA) where: Base-Base interactions energy: -236.471 where: short stacking energy: -95.925 Base-Backbone interact. energy: -0.865 local terms energy: -152.682228 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -825.687119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.687119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.803647 (E_RNA) where: Base-Base interactions energy: -558.378 where: short stacking energy: -242.942 Base-Backbone interact. energy: 0.428 local terms energy: -267.853798 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -75.245 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -768.753783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.753783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.939775 (E_RNA) where: Base-Base interactions energy: -524.085 where: short stacking energy: -221.003 Base-Backbone interact. energy: -2.429 local terms energy: -242.425461 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -62.317 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. 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: -758.294080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.294080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.663964 (E_RNA) where: Base-Base interactions energy: -519.201 where: short stacking energy: -209.522 Base-Backbone interact. energy: 0.308 local terms energy: -239.770819 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -57.595 Dist. restrs. and SS energy: 0.370 (S_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: 333 Temperature: 1.050000 Total energy: -675.450122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.450122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.380098 (E_RNA) where: Base-Base interactions energy: -455.640 where: short stacking energy: -202.249 Base-Backbone interact. energy: 0.255 local terms energy: -220.995074 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -55.539 Dist. restrs. and SS energy: 0.930 (S_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: 333 Temperature: 1.100000 Total energy: -677.055073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.055073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.157257 (E_RNA) where: Base-Base interactions energy: -465.190 where: short stacking energy: -184.780 Base-Backbone interact. energy: -0.108 local terms energy: -211.859087 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -555.931991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.931991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.992408 (E_RNA) where: Base-Base interactions energy: -352.539 where: short stacking energy: -149.945 Base-Backbone interact. energy: 0.913 local terms energy: -205.366560 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -540.773806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.773806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.857269 (E_RNA) where: Base-Base interactions energy: -340.499 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.613 local terms energy: -199.745215 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -434.566627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.566627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.826588 (E_RNA) where: Base-Base interactions energy: -257.762 where: short stacking energy: -122.293 Base-Backbone interact. energy: -1.680 local terms energy: -177.384276 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -393.503324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.503324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.367642 (E_RNA) where: Base-Base interactions energy: -229.052 where: short stacking energy: -111.708 Base-Backbone interact. energy: 2.321 local terms energy: -167.636663 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -389.128696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.128696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.386341 (E_RNA) where: Base-Base interactions energy: -219.717 where: short stacking energy: -107.541 Base-Backbone interact. energy: 0.093 local terms energy: -170.762149 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -832.717971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.717971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.072568 (E_RNA) where: Base-Base interactions energy: -579.870 where: short stacking energy: -252.345 Base-Backbone interact. energy: 0.931 local terms energy: -255.134184 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -73.550 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -768.472671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.472671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.559936 (E_RNA) where: Base-Base interactions energy: -517.400 where: short stacking energy: -206.744 Base-Backbone interact. energy: -1.546 local terms energy: -249.613867 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. 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: -745.379106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.379106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.620925 (E_RNA) where: Base-Base interactions energy: -516.646 where: short stacking energy: -211.494 Base-Backbone interact. energy: -1.780 local terms energy: -227.194585 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: 0.242 (S_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: 334 Temperature: 1.050000 Total energy: -679.112294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.112294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.154304 (E_RNA) where: Base-Base interactions energy: -446.146 where: short stacking energy: -187.609 Base-Backbone interact. energy: -0.752 local terms energy: -232.255812 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -58.083 Dist. restrs. and SS energy: 0.042 (S_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: 334 Temperature: 1.100000 Total energy: -666.838364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.838364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.253282 (E_RNA) where: Base-Base interactions energy: -437.641 where: short stacking energy: -179.799 Base-Backbone interact. energy: -1.298 local terms energy: -228.314894 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -564.499239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.499239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.470396 (E_RNA) where: Base-Base interactions energy: -360.026 where: short stacking energy: -156.956 Base-Backbone interact. energy: 0.283 local terms energy: -205.726731 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -503.237981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.237981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.075099 (E_RNA) where: Base-Base interactions energy: -337.598 where: short stacking energy: -135.796 Base-Backbone interact. energy: -0.912 local terms energy: -167.564978 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -446.486831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.486831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.816763 (E_RNA) where: Base-Base interactions energy: -285.256 where: short stacking energy: -117.562 Base-Backbone interact. energy: -0.532 local terms energy: -161.028800 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -440.369995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.369995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.491669 (E_RNA) where: Base-Base interactions energy: -267.554 where: short stacking energy: -119.927 Base-Backbone interact. energy: -1.350 local terms energy: -171.587855 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -395.023140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.023140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.547733 (E_RNA) where: Base-Base interactions energy: -234.612 where: short stacking energy: -116.052 Base-Backbone interact. energy: -1.015 local terms energy: -159.920412 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -814.599592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.599592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.734720 (E_RNA) where: Base-Base interactions energy: -555.312 where: short stacking energy: -233.559 Base-Backbone interact. energy: -1.311 local terms energy: -258.111880 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -53.904 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -69.795 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -770.592038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.592038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.704730 (E_RNA) where: Base-Base interactions energy: -530.086 where: short stacking energy: -214.923 Base-Backbone interact. energy: -0.003 local terms energy: -240.615315 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. 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: -749.446879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.446879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.964423 (E_RNA) where: Base-Base interactions energy: -522.478 where: short stacking energy: -206.983 Base-Backbone interact. energy: -1.638 local terms energy: -225.848384 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.518 (S_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: 335 Temperature: 1.050000 Total energy: -681.264974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.264974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.698949 (E_RNA) where: Base-Base interactions energy: -455.572 where: short stacking energy: -174.603 Base-Backbone interact. energy: -0.744 local terms energy: -225.382434 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.434 (S_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: 335 Temperature: 1.100000 Total energy: -638.690547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.690547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.522317 (E_RNA) where: Base-Base interactions energy: -427.378 where: short stacking energy: -188.183 Base-Backbone interact. energy: -1.466 local terms energy: -210.677826 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.832 (S_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: 335 Temperature: 1.150000 Total energy: -542.939759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.939759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.162918 (E_RNA) where: Base-Base interactions energy: -353.782 where: short stacking energy: -160.568 Base-Backbone interact. energy: -2.248 local terms energy: -188.133339 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -562.154605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.154605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.787535 (E_RNA) where: Base-Base interactions energy: -357.575 where: short stacking energy: -138.536 Base-Backbone interact. energy: 0.692 local terms energy: -205.904874 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -444.363134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.363134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.458556 (E_RNA) where: Base-Base interactions energy: -271.055 where: short stacking energy: -122.581 Base-Backbone interact. energy: 0.782 local terms energy: -175.185102 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -430.032541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.032541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.148330 (E_RNA) where: Base-Base interactions energy: -270.349 where: short stacking energy: -119.225 Base-Backbone interact. energy: 0.634 local terms energy: -160.432854 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -361.422696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.422696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.448917 (E_RNA) where: Base-Base interactions energy: -223.236 where: short stacking energy: -84.456 Base-Backbone interact. energy: 0.765 local terms energy: -143.977960 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -820.405003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.405003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.536972 (E_RNA) where: Base-Base interactions energy: -554.729 where: short stacking energy: -233.944 Base-Backbone interact. energy: -0.785 local terms energy: -265.023081 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -42.089 tors. eta vs tors. theta energy: -66.906 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -775.690806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.690806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.784507 (E_RNA) where: Base-Base interactions energy: -526.981 where: short stacking energy: -234.091 Base-Backbone interact. energy: 0.884 local terms energy: -249.687917 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -64.350 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -762.312741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.312741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.853209 (E_RNA) where: Base-Base interactions energy: -526.696 where: short stacking energy: -190.435 Base-Backbone interact. energy: 0.470 local terms energy: -236.626603 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -58.710 Dist. restrs. and SS energy: 0.540 (S_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: 336 Temperature: 1.050000 Total energy: -680.028447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.028447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.557990 (E_RNA) where: Base-Base interactions energy: -436.651 where: short stacking energy: -188.112 Base-Backbone interact. energy: -2.077 local terms energy: -241.829494 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.530 (S_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: 336 Temperature: 1.100000 Total energy: -669.670307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.670307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.912207 (E_RNA) where: Base-Base interactions energy: -444.440 where: short stacking energy: -176.050 Base-Backbone interact. energy: 3.520 local terms energy: -228.992364 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -550.127753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.127753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.792456 (E_RNA) where: Base-Base interactions energy: -355.040 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.053 local terms energy: -199.698822 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -538.242308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.242308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.552121 (E_RNA) where: Base-Base interactions energy: -361.849 where: short stacking energy: -158.562 Base-Backbone interact. energy: -1.510 local terms energy: -175.192522 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -439.118162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.118162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.121511 (E_RNA) where: Base-Base interactions energy: -275.617 where: short stacking energy: -131.123 Base-Backbone interact. energy: 5.046 local terms energy: -170.550086 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 2.003 (S_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: 336 Temperature: 1.300000 Total energy: -395.905972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.905972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.661409 (E_RNA) where: Base-Base interactions energy: -246.765 where: short stacking energy: -101.657 Base-Backbone interact. energy: -0.967 local terms energy: -151.929305 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -17.303 Dist. restrs. and SS energy: 3.755 (S_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: 336 Temperature: 1.350000 Total energy: -381.671726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.671726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.156400 (E_RNA) where: Base-Base interactions energy: -224.907 where: short stacking energy: -108.506 Base-Backbone interact. energy: -1.268 local terms energy: -155.981056 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -814.084415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.084415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.850049 (E_RNA) where: Base-Base interactions energy: -556.061 where: short stacking energy: -239.005 Base-Backbone interact. energy: -0.846 local terms energy: -257.943077 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: 0.766 (S_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: 337 Temperature: 0.950000 Total energy: -782.231828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.231828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.582934 (E_RNA) where: Base-Base interactions energy: -539.165 where: short stacking energy: -213.613 Base-Backbone interact. energy: -2.020 local terms energy: -241.398124 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.351 (S_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: 337 Temperature: 1.000000 Total energy: -770.605107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.605107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.605107 (E_RNA) where: Base-Base interactions energy: -536.427 where: short stacking energy: -228.903 Base-Backbone interact. energy: -0.350 local terms energy: -233.828759 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -62.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -688.988475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.988475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.339693 (E_RNA) where: Base-Base interactions energy: -462.214 where: short stacking energy: -214.311 Base-Backbone interact. energy: -0.420 local terms energy: -226.704832 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -52.479 Dist. restrs. and SS energy: 0.351 (S_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: 337 Temperature: 1.100000 Total energy: -634.803662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.803662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.877491 (E_RNA) where: Base-Base interactions energy: -420.293 where: short stacking energy: -188.902 Base-Backbone interact. energy: -0.628 local terms energy: -213.956230 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -573.746903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.746903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.157596 (E_RNA) where: Base-Base interactions energy: -372.165 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.556 local terms energy: -201.436708 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -57.099 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -529.259793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.259793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.920769 (E_RNA) where: Base-Base interactions energy: -331.118 where: short stacking energy: -150.233 Base-Backbone interact. energy: 0.746 local terms energy: -199.548672 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. 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: -428.380736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.380736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.698102 (E_RNA) where: Base-Base interactions energy: -258.524 where: short stacking energy: -121.232 Base-Backbone interact. energy: -0.568 local terms energy: -169.606775 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -399.115094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.115094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.559732 (E_RNA) where: Base-Base interactions energy: -250.429 where: short stacking energy: -108.974 Base-Backbone interact. energy: -0.514 local terms energy: -148.617644 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.445 (S_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: 337 Temperature: 1.350000 Total energy: -405.666077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.666077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.991334 (E_RNA) where: Base-Base interactions energy: -257.843 where: short stacking energy: -119.021 Base-Backbone interact. energy: -0.038 local terms energy: -148.109624 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 0.325 (S_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: 338 Temperature: 0.900000 Total energy: -808.189745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.189745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.668411 (E_RNA) where: Base-Base interactions energy: -554.862 where: short stacking energy: -224.025 Base-Backbone interact. energy: -4.173 local terms energy: -249.632519 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -60.597 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. 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: -808.369924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.369924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.708012 (E_RNA) where: Base-Base interactions energy: -563.070 where: short stacking energy: -239.389 Base-Backbone interact. energy: -0.748 local terms energy: -244.889407 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -65.435 Dist. restrs. and SS energy: 0.338 (S_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: 338 Temperature: 1.000000 Total energy: -757.820389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.820389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.781431 (E_RNA) where: Base-Base interactions energy: -501.909 where: short stacking energy: -196.844 Base-Backbone interact. energy: -0.570 local terms energy: -256.302359 where: bonds (distance) C4'-P energy: -54.334 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -58.577 Dist. restrs. and SS energy: 0.961 (S_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: 338 Temperature: 1.050000 Total energy: -709.802365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.802365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.962650 (E_RNA) where: Base-Base interactions energy: -485.720 where: short stacking energy: -204.076 Base-Backbone interact. energy: 0.326 local terms energy: -224.568531 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.160 (S_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: 338 Temperature: 1.100000 Total energy: -633.442655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.442655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.717485 (E_RNA) where: Base-Base interactions energy: -417.726 where: short stacking energy: -179.405 Base-Backbone interact. energy: 1.977 local terms energy: -217.968708 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -538.217666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.217666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.494138 (E_RNA) where: Base-Base interactions energy: -338.447 where: short stacking energy: -150.635 Base-Backbone interact. energy: 6.666 local terms energy: -206.713141 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -515.008336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.008336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.345211 (E_RNA) where: Base-Base interactions energy: -328.262 where: short stacking energy: -150.710 Base-Backbone interact. energy: 0.936 local terms energy: -193.018745 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -440.955666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.955666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.140500 (E_RNA) where: Base-Base interactions energy: -263.959 where: short stacking energy: -121.518 Base-Backbone interact. energy: -0.418 local terms energy: -176.764299 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -442.009316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.009316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.291646 (E_RNA) where: Base-Base interactions energy: -277.731 where: short stacking energy: -106.912 Base-Backbone interact. energy: -0.975 local terms energy: -163.585947 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -424.571513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.571513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.022854 (E_RNA) where: Base-Base interactions energy: -275.834 where: short stacking energy: -111.724 Base-Backbone interact. energy: -1.490 local terms energy: -147.699575 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -12.482 Dist. restrs. and SS energy: 0.451 (S_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: 339 Temperature: 0.900000 Total energy: -798.834359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.834359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.353387 (E_RNA) where: Base-Base interactions energy: -544.715 where: short stacking energy: -229.467 Base-Backbone interact. energy: -2.650 local terms energy: -251.988526 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -62.270 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -768.362553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.362553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.699017 (E_RNA) where: Base-Base interactions energy: -532.288 where: short stacking energy: -215.555 Base-Backbone interact. energy: -0.616 local terms energy: -235.795213 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -58.948 Dist. restrs. and SS energy: 0.336 (S_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: 339 Temperature: 1.000000 Total energy: -774.816616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.816616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.889141 (E_RNA) where: Base-Base interactions energy: -526.449 where: short stacking energy: -226.961 Base-Backbone interact. energy: -2.830 local terms energy: -245.609614 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -71.712 Dist. restrs. and SS energy: 0.073 (S_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: 339 Temperature: 1.050000 Total energy: -686.217032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.217032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.927556 (E_RNA) where: Base-Base interactions energy: -453.770 where: short stacking energy: -204.913 Base-Backbone interact. energy: 3.912 local terms energy: -237.069373 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -57.260 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -625.137852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.137852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.788341 (E_RNA) where: Base-Base interactions energy: -404.330 where: short stacking energy: -174.284 Base-Backbone interact. energy: 0.262 local terms energy: -221.720085 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -571.119561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.119561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.642893 (E_RNA) where: Base-Base interactions energy: -370.341 where: short stacking energy: -156.485 Base-Backbone interact. energy: -1.423 local terms energy: -200.879088 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -547.585101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.585101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.193790 (E_RNA) where: Base-Base interactions energy: -350.930 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.141 local terms energy: -197.121937 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -462.565845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.565845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.416270 (E_RNA) where: Base-Base interactions energy: -281.052 where: short stacking energy: -124.313 Base-Backbone interact. energy: -1.922 local terms energy: -180.442528 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -435.750004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.750004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.896897 (E_RNA) where: Base-Base interactions energy: -271.802 where: short stacking energy: -119.130 Base-Backbone interact. energy: -1.980 local terms energy: -162.114919 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -401.532016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.532016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.681517 (E_RNA) where: Base-Base interactions energy: -241.289 where: short stacking energy: -98.883 Base-Backbone interact. energy: 0.173 local terms energy: -160.565249 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.150 (S_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: 340 Temperature: 0.900000 Total energy: -808.366450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.366450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.767034 (E_RNA) where: Base-Base interactions energy: -552.750 where: short stacking energy: -222.790 Base-Backbone interact. energy: -1.386 local terms energy: -255.631034 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -58.438 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -765.095987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.095987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.394786 (E_RNA) where: Base-Base interactions energy: -525.415 where: short stacking energy: -229.273 Base-Backbone interact. energy: -0.513 local terms energy: -239.466980 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -62.392 Dist. restrs. and SS energy: 0.299 (S_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: 340 Temperature: 1.000000 Total energy: -788.224006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.224006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.378533 (E_RNA) where: Base-Base interactions energy: -543.715 where: short stacking energy: -222.497 Base-Backbone interact. energy: -0.652 local terms energy: -244.011459 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -68.378 Dist. restrs. and SS energy: 0.155 (S_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: 340 Temperature: 1.050000 Total energy: -682.400047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.400047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.933480 (E_RNA) where: Base-Base interactions energy: -465.923 where: short stacking energy: -213.589 Base-Backbone interact. energy: 0.777 local terms energy: -217.787617 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -54.852 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -621.651066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.651066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.990114 (E_RNA) where: Base-Base interactions energy: -404.220 where: short stacking energy: -179.723 Base-Backbone interact. energy: 0.840 local terms energy: -218.609782 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -576.100684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.100684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.491499 (E_RNA) where: Base-Base interactions energy: -377.305 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.319 local terms energy: -198.867146 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -468.125774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.125774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.180756 (E_RNA) where: Base-Base interactions energy: -288.946 where: short stacking energy: -119.669 Base-Backbone interact. energy: -0.859 local terms energy: -178.375671 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -523.086544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.086544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.786138 (E_RNA) where: Base-Base interactions energy: -332.120 where: short stacking energy: -154.524 Base-Backbone interact. energy: 0.339 local terms energy: -192.004777 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -440.221604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.221604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.666344 (E_RNA) where: Base-Base interactions energy: -261.284 where: short stacking energy: -113.649 Base-Backbone interact. energy: -1.512 local terms energy: -177.869817 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -386.010444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.010444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.181731 (E_RNA) where: Base-Base interactions energy: -242.789 where: short stacking energy: -100.640 Base-Backbone interact. energy: -0.833 local terms energy: -142.559756 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -6.418 Dist. restrs. and SS energy: 0.171 (S_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: 341 Temperature: 0.900000 Total energy: -795.780794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.780794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.221570 (E_RNA) where: Base-Base interactions energy: -545.444 where: short stacking energy: -208.988 Base-Backbone interact. energy: -3.017 local terms energy: -247.760780 where: bonds (distance) C4'-P energy: -54.934 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. 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: -802.568348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.568348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.941201 (E_RNA) where: Base-Base interactions energy: -546.302 where: short stacking energy: -219.536 Base-Backbone interact. energy: 0.105 local terms energy: -256.744431 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -64.578 Dist. restrs. and SS energy: 0.373 (S_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: 341 Temperature: 1.000000 Total energy: -756.448023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.448023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.952758 (E_RNA) where: Base-Base interactions energy: -528.786 where: short stacking energy: -224.774 Base-Backbone interact. energy: -0.640 local terms energy: -227.526855 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -58.078 Dist. restrs. and SS energy: 0.505 (S_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: 341 Temperature: 1.050000 Total energy: -684.649923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.649923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.187895 (E_RNA) where: Base-Base interactions energy: -446.954 where: short stacking energy: -195.742 Base-Backbone interact. energy: -1.087 local terms energy: -237.146908 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -53.951 Dist. restrs. and SS energy: 0.538 (S_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: 341 Temperature: 1.100000 Total energy: -641.771533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.771533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.047067 (E_RNA) where: Base-Base interactions energy: -436.884 where: short stacking energy: -189.612 Base-Backbone interact. energy: -2.159 local terms energy: -203.003805 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -555.929850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.929850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.172569 (E_RNA) where: Base-Base interactions energy: -358.016 where: short stacking energy: -149.344 Base-Backbone interact. energy: -0.231 local terms energy: -197.925834 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -528.056486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.056486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.262104 (E_RNA) where: Base-Base interactions energy: -342.995 where: short stacking energy: -139.523 Base-Backbone interact. energy: 0.707 local terms energy: -185.974491 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -482.526272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.526272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.773253 (E_RNA) where: Base-Base interactions energy: -295.783 where: short stacking energy: -126.373 Base-Backbone interact. energy: -0.241 local terms energy: -186.749520 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -470.114786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.114786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.520886 (E_RNA) where: Base-Base interactions energy: -308.450 where: short stacking energy: -122.336 Base-Backbone interact. energy: -2.191 local terms energy: -160.879895 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -332.188781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.188781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.631270 (E_RNA) where: Base-Base interactions energy: -171.470 where: short stacking energy: -79.809 Base-Backbone interact. energy: 0.648 local terms energy: -164.809607 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -813.185034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.185034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.662231 (E_RNA) where: Base-Base interactions energy: -561.447 where: short stacking energy: -243.202 Base-Backbone interact. energy: 0.702 local terms energy: -252.917267 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -74.344 Dist. restrs. and SS energy: 0.477 (S_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: 342 Temperature: 0.950000 Total energy: -780.662746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.662746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.416624 (E_RNA) where: Base-Base interactions energy: -532.040 where: short stacking energy: -212.989 Base-Backbone interact. energy: -0.849 local terms energy: -248.527480 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -54.149 Dist. restrs. and SS energy: 0.754 (S_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: 342 Temperature: 1.000000 Total energy: -756.289379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.289379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.382675 (E_RNA) where: Base-Base interactions energy: -525.000 where: short stacking energy: -207.163 Base-Backbone interact. energy: -1.139 local terms energy: -230.243846 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -58.581 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -698.130275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.130275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.441375 (E_RNA) where: Base-Base interactions energy: -461.097 where: short stacking energy: -194.913 Base-Backbone interact. energy: -0.961 local terms energy: -236.382989 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.311 (S_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: 342 Temperature: 1.100000 Total energy: -625.989131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.989131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.982182 (E_RNA) where: Base-Base interactions energy: -417.014 where: short stacking energy: -179.803 Base-Backbone interact. energy: -0.637 local terms energy: -209.330809 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -600.609538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.320154 (E_RNA) where: Base-Base interactions energy: -392.319 where: short stacking energy: -184.715 Base-Backbone interact. energy: -0.015 local terms energy: -208.985921 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -555.676330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.676330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.219009 (E_RNA) where: Base-Base interactions energy: -343.532 where: short stacking energy: -161.086 Base-Backbone interact. energy: -2.608 local terms energy: -210.079338 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -503.896063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.896063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.584607 (E_RNA) where: Base-Base interactions energy: -309.447 where: short stacking energy: -142.384 Base-Backbone interact. energy: 2.797 local terms energy: -197.934787 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. 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: -479.677242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.677242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.344341 (E_RNA) where: Base-Base interactions energy: -305.898 where: short stacking energy: -129.853 Base-Backbone interact. energy: -1.480 local terms energy: -172.966595 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -318.549140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.549140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.816780 (E_RNA) where: Base-Base interactions energy: -158.142 where: short stacking energy: -71.238 Base-Backbone interact. energy: -0.228 local terms energy: -162.446562 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -5.099 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -812.602223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.602223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.148216 (E_RNA) where: Base-Base interactions energy: -561.521 where: short stacking energy: -250.221 Base-Backbone interact. energy: -0.986 local terms energy: -250.641303 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -72.713 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -781.509495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.509495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.017099 (E_RNA) where: Base-Base interactions energy: -551.413 where: short stacking energy: -212.462 Base-Backbone interact. energy: 2.228 local terms energy: -233.831988 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -56.654 Dist. restrs. and SS energy: 1.508 (S_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: 343 Temperature: 1.000000 Total energy: -741.075616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.075616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.562528 (E_RNA) where: Base-Base interactions energy: -501.911 where: short stacking energy: -192.035 Base-Backbone interact. energy: -0.093 local terms energy: -239.559343 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -686.107469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.107469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.326759 (E_RNA) where: Base-Base interactions energy: -469.701 where: short stacking energy: -204.758 Base-Backbone interact. energy: -1.354 local terms energy: -215.271951 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -58.021 Dist. restrs. and SS energy: 0.219 (S_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: 343 Temperature: 1.100000 Total energy: -623.482130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.482130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.533990 (E_RNA) where: Base-Base interactions energy: -417.522 where: short stacking energy: -176.007 Base-Backbone interact. energy: -0.534 local terms energy: -205.477921 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -594.576743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.576743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.246895 (E_RNA) where: Base-Base interactions energy: -389.606 where: short stacking energy: -167.338 Base-Backbone interact. energy: 0.974 local terms energy: -206.614882 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -544.859046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.859046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.731575 (E_RNA) where: Base-Base interactions energy: -354.146 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.618 local terms energy: -190.967851 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -499.461438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.461438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.980691 (E_RNA) where: Base-Base interactions energy: -322.177 where: short stacking energy: -135.145 Base-Backbone interact. energy: -1.147 local terms energy: -176.656557 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.519 (S_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: 343 Temperature: 1.300000 Total energy: -465.306338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.306338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.697529 (E_RNA) where: Base-Base interactions energy: -283.707 where: short stacking energy: -130.827 Base-Backbone interact. energy: -0.428 local terms energy: -181.562364 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -316.021503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.021503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.133510 (E_RNA) where: Base-Base interactions energy: -181.088 where: short stacking energy: -102.047 Base-Backbone interact. energy: -1.370 local terms energy: -138.675463 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 5.112 (S_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: 344 Temperature: 0.900000 Total energy: -816.819749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.819749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.219092 (E_RNA) where: Base-Base interactions energy: -558.802 where: short stacking energy: -233.536 Base-Backbone interact. energy: -2.377 local terms energy: -256.040158 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -61.662 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -809.258529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.258529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.521360 (E_RNA) where: Base-Base interactions energy: -551.648 where: short stacking energy: -224.866 Base-Backbone interact. energy: -2.170 local terms energy: -255.703358 where: bonds (distance) C4'-P energy: -49.845 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -67.310 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -689.860748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.860748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.866414 (E_RNA) where: Base-Base interactions energy: -457.049 where: short stacking energy: -187.341 Base-Backbone interact. energy: -0.489 local terms energy: -232.328186 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -53.477 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -742.647790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.647790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.620882 (E_RNA) where: Base-Base interactions energy: -512.096 where: short stacking energy: -210.886 Base-Backbone interact. energy: -1.804 local terms energy: -229.720302 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -55.041 Dist. restrs. and SS energy: 0.973 (S_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: 344 Temperature: 1.100000 Total energy: -644.000849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.000849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.181676 (E_RNA) where: Base-Base interactions energy: -416.715 where: short stacking energy: -183.468 Base-Backbone interact. energy: -1.972 local terms energy: -225.494644 where: bonds (distance) C4'-P energy: -56.867 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -570.123708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.123708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.882696 (E_RNA) where: Base-Base interactions energy: -363.616 where: short stacking energy: -162.913 Base-Backbone interact. energy: 1.255 local terms energy: -209.522088 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -541.302669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.302669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.916578 (E_RNA) where: Base-Base interactions energy: -351.708 where: short stacking energy: -150.759 Base-Backbone interact. energy: 0.435 local terms energy: -190.643141 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -510.156186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.156186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.930871 (E_RNA) where: Base-Base interactions energy: -325.709 where: short stacking energy: -156.539 Base-Backbone interact. energy: -1.254 local terms energy: -183.968523 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.775 (S_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: 344 Temperature: 1.300000 Total energy: -458.487012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.487012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.405755 (E_RNA) where: Base-Base interactions energy: -289.661 where: short stacking energy: -125.773 Base-Backbone interact. energy: -2.679 local terms energy: -167.065986 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.919 (S_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: 344 Temperature: 1.350000 Total energy: -327.755447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.755447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.901712 (E_RNA) where: Base-Base interactions energy: -187.992 where: short stacking energy: -114.173 Base-Backbone interact. energy: -0.498 local terms energy: -146.411508 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 7.146 (S_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: 345 Temperature: 0.900000 Total energy: -815.493271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.493271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.107650 (E_RNA) where: Base-Base interactions energy: -578.024 where: short stacking energy: -220.450 Base-Backbone interact. energy: -0.005 local terms energy: -238.078512 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -59.629 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -796.435208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.435208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.516575 (E_RNA) where: Base-Base interactions energy: -538.495 where: short stacking energy: -239.580 Base-Backbone interact. energy: -0.740 local terms energy: -257.281004 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -69.458 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -687.019850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.019850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.211144 (E_RNA) where: Base-Base interactions energy: -457.676 where: short stacking energy: -181.836 Base-Backbone interact. energy: -2.667 local terms energy: -226.868208 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -740.311971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.311971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.473606 (E_RNA) where: Base-Base interactions energy: -510.775 where: short stacking energy: -202.473 Base-Backbone interact. energy: -0.557 local terms energy: -229.141601 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -56.334 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -646.342602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.342602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.049074 (E_RNA) where: Base-Base interactions energy: -425.351 where: short stacking energy: -195.277 Base-Backbone interact. energy: -0.347 local terms energy: -221.351728 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -586.461060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.461060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.653131 (E_RNA) where: Base-Base interactions energy: -402.821 where: short stacking energy: -166.073 Base-Backbone interact. energy: 1.190 local terms energy: -185.021838 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -524.639867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.639867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.932798 (E_RNA) where: Base-Base interactions energy: -347.753 where: short stacking energy: -160.257 Base-Backbone interact. energy: 3.755 local terms energy: -180.934799 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -514.174495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.174495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.128549 (E_RNA) where: Base-Base interactions energy: -326.323 where: short stacking energy: -151.696 Base-Backbone interact. energy: 0.907 local terms energy: -189.711584 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 0.954 (S_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: 345 Temperature: 1.300000 Total energy: -457.019448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.019448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.982943 (E_RNA) where: Base-Base interactions energy: -276.018 where: short stacking energy: -127.663 Base-Backbone interact. energy: 0.676 local terms energy: -182.640873 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: 0.963 (S_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: 345 Temperature: 1.350000 Total energy: -351.815062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.815062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.325185 (E_RNA) where: Base-Base interactions energy: -187.024 where: short stacking energy: -82.907 Base-Backbone interact. energy: -0.758 local terms energy: -164.543194 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -13.064 Dist. restrs. and SS energy: 0.510 (S_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: 346 Temperature: 0.900000 Total energy: -810.429216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.429216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.867630 (E_RNA) where: Base-Base interactions energy: -553.418 where: short stacking energy: -214.643 Base-Backbone interact. energy: -1.198 local terms energy: -256.251092 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -58.927 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -58.459 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -797.984630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.984630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.081170 (E_RNA) where: Base-Base interactions energy: -550.932 where: short stacking energy: -234.355 Base-Backbone interact. energy: -0.149 local terms energy: -247.000603 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -62.411 Dist. restrs. and SS energy: 0.097 (S_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: 346 Temperature: 1.000000 Total energy: -743.761117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.761117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.068184 (E_RNA) where: Base-Base interactions energy: -505.443 where: short stacking energy: -202.447 Base-Backbone interact. energy: -1.748 local terms energy: -236.877130 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: 0.307 (S_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: 346 Temperature: 1.050000 Total energy: -655.440791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.440791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.662255 (E_RNA) where: Base-Base interactions energy: -438.588 where: short stacking energy: -193.542 Base-Backbone interact. energy: -0.609 local terms energy: -216.465025 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. 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: -610.639669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.639669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.268062 (E_RNA) where: Base-Base interactions energy: -413.209 where: short stacking energy: -173.886 Base-Backbone interact. energy: -0.004 local terms energy: -198.054888 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.628 (S_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: 346 Temperature: 1.150000 Total energy: -586.821379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.821379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.488831 (E_RNA) where: Base-Base interactions energy: -413.255 where: short stacking energy: -160.609 Base-Backbone interact. energy: 0.450 local terms energy: -174.684383 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -556.411752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.411752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.592726 (E_RNA) where: Base-Base interactions energy: -374.983 where: short stacking energy: -155.446 Base-Backbone interact. energy: -1.061 local terms energy: -180.548478 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -513.890390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.890390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.206972 (E_RNA) where: Base-Base interactions energy: -331.875 where: short stacking energy: -145.311 Base-Backbone interact. energy: 2.144 local terms energy: -184.475842 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.317 (S_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: 346 Temperature: 1.300000 Total energy: -440.689628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.689628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.166468 (E_RNA) where: Base-Base interactions energy: -271.806 where: short stacking energy: -133.280 Base-Backbone interact. energy: -1.054 local terms energy: -168.306269 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -26.878 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -363.087094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.087094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.446495 (E_RNA) where: Base-Base interactions energy: -196.903 where: short stacking energy: -94.245 Base-Backbone interact. energy: -0.683 local terms energy: -165.859967 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -12.592 Dist. restrs. and SS energy: 0.359 (S_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: 347 Temperature: 0.900000 Total energy: -806.071066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.071066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.726497 (E_RNA) where: Base-Base interactions energy: -573.299 where: short stacking energy: -215.545 Base-Backbone interact. energy: -4.240 local terms energy: -229.187068 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -56.477 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -792.516832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.516832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.566879 (E_RNA) where: Base-Base interactions energy: -546.733 where: short stacking energy: -240.638 Base-Backbone interact. energy: -0.591 local terms energy: -245.243577 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -62.752 Dist. restrs. and SS energy: 0.050 (S_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: 347 Temperature: 1.000000 Total energy: -763.847944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.847944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.076161 (E_RNA) where: Base-Base interactions energy: -536.872 where: short stacking energy: -210.297 Base-Backbone interact. energy: 0.790 local terms energy: -227.993836 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.228 (S_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: 347 Temperature: 1.050000 Total energy: -667.955762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.955762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.856136 (E_RNA) where: Base-Base interactions energy: -455.934 where: short stacking energy: -199.435 Base-Backbone interact. energy: -1.043 local terms energy: -211.879203 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. 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: -607.539981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.539981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.858677 (E_RNA) where: Base-Base interactions energy: -395.662 where: short stacking energy: -170.300 Base-Backbone interact. energy: 3.125 local terms energy: -215.322227 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.319 (S_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: 347 Temperature: 1.150000 Total energy: -591.404724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.404724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.497003 (E_RNA) where: Base-Base interactions energy: -403.071 where: short stacking energy: -161.538 Base-Backbone interact. energy: -1.360 local terms energy: -188.066519 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -518.667031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.667031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.115777 (E_RNA) where: Base-Base interactions energy: -348.642 where: short stacking energy: -146.658 Base-Backbone interact. energy: 1.186 local terms energy: -171.659597 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -496.045046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.045046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.317108 (E_RNA) where: Base-Base interactions energy: -318.907 where: short stacking energy: -142.299 Base-Backbone interact. energy: 4.767 local terms energy: -182.177313 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 0.272 (S_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: 347 Temperature: 1.300000 Total energy: -449.687602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.687602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.905139 (E_RNA) where: Base-Base interactions energy: -288.134 where: short stacking energy: -132.938 Base-Backbone interact. energy: -0.405 local terms energy: -161.366550 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -369.201657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.201657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.941112 (E_RNA) where: Base-Base interactions energy: -215.371 where: short stacking energy: -102.481 Base-Backbone interact. energy: -0.689 local terms energy: -154.881445 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -14.691 Dist. restrs. and SS energy: 1.739 (S_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: 348 Temperature: 0.900000 Total energy: -823.214003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.214003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.710490 (E_RNA) where: Base-Base interactions energy: -576.595 where: short stacking energy: -227.185 Base-Backbone interact. energy: 0.294 local terms energy: -247.410388 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. 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: -793.281913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.281913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.439343 (E_RNA) where: Base-Base interactions energy: -539.767 where: short stacking energy: -238.152 Base-Backbone interact. energy: -0.735 local terms energy: -252.937345 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -65.950 Dist. restrs. and SS energy: 0.157 (S_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: 348 Temperature: 1.000000 Total energy: -765.576211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.576211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.715069 (E_RNA) where: Base-Base interactions energy: -533.308 where: short stacking energy: -204.509 Base-Backbone interact. energy: 0.147 local terms energy: -232.554133 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -55.635 Dist. restrs. and SS energy: 0.139 (S_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: 348 Temperature: 1.050000 Total energy: -643.636712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.636712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.213996 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -178.530 Base-Backbone interact. energy: -0.353 local terms energy: -225.503549 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.577 (S_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: 348 Temperature: 1.100000 Total energy: -624.858372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.858372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.946331 (E_RNA) where: Base-Base interactions energy: -418.464 where: short stacking energy: -181.671 Base-Backbone interact. energy: 0.713 local terms energy: -207.195422 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -593.330549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.330549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.926158 (E_RNA) where: Base-Base interactions energy: -385.505 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.137 local terms energy: -208.284116 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -510.191918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.191918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.531571 (E_RNA) where: Base-Base interactions energy: -333.637 where: short stacking energy: -150.782 Base-Backbone interact. energy: -0.519 local terms energy: -176.376228 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -509.769587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.769587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.309140 (E_RNA) where: Base-Base interactions energy: -324.265 where: short stacking energy: -146.960 Base-Backbone interact. energy: -3.425 local terms energy: -182.618880 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.540 (S_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: 348 Temperature: 1.300000 Total energy: -457.304880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.304880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.429909 (E_RNA) where: Base-Base interactions energy: -292.469 where: short stacking energy: -140.999 Base-Backbone interact. energy: -0.962 local terms energy: -164.998628 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: 1.125 (S_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: 348 Temperature: 1.350000 Total energy: -358.412892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.412892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.735298 (E_RNA) where: Base-Base interactions energy: -195.065 where: short stacking energy: -85.811 Base-Backbone interact. energy: -0.834 local terms energy: -162.836049 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -9.459 Dist. restrs. and SS energy: 0.322 (S_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: 349 Temperature: 0.900000 Total energy: -802.687177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.687177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.489840 (E_RNA) where: Base-Base interactions energy: -556.908 where: short stacking energy: -208.197 Base-Backbone interact. energy: -4.332 local terms energy: -242.249406 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -59.259 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -56.072 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -786.728307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.728307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.389721 (E_RNA) where: Base-Base interactions energy: -558.345 where: short stacking energy: -212.194 Base-Backbone interact. energy: -1.327 local terms energy: -227.717979 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.661 (S_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: 349 Temperature: 1.000000 Total energy: -775.390314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.390314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.807407 (E_RNA) where: Base-Base interactions energy: -515.391 where: short stacking energy: -191.748 Base-Backbone interact. energy: -2.927 local terms energy: -257.489253 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -64.133 Dist. restrs. and SS energy: 0.417 (S_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: 349 Temperature: 1.050000 Total energy: -639.915629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.915629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.222875 (E_RNA) where: Base-Base interactions energy: -435.637 where: short stacking energy: -189.074 Base-Backbone interact. energy: -1.106 local terms energy: -203.479694 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.307 (S_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: 349 Temperature: 1.100000 Total energy: -632.093719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.093719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.362610 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -200.022 Base-Backbone interact. energy: 1.763 local terms energy: -207.453565 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -592.366396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.366396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.018676 (E_RNA) where: Base-Base interactions energy: -384.963 where: short stacking energy: -172.545 Base-Backbone interact. energy: -0.420 local terms energy: -207.635920 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -518.879796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.879796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.347281 (E_RNA) where: Base-Base interactions energy: -321.468 where: short stacking energy: -131.257 Base-Backbone interact. energy: 0.310 local terms energy: -198.189723 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -466.236500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.236500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.838358 (E_RNA) where: Base-Base interactions energy: -299.773 where: short stacking energy: -127.642 Base-Backbone interact. energy: -0.866 local terms energy: -166.198715 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. 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: -503.917440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.917440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.502400 (E_RNA) where: Base-Base interactions energy: -304.618 where: short stacking energy: -142.756 Base-Backbone interact. energy: 0.478 local terms energy: -200.363323 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.585 (S_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: 349 Temperature: 1.350000 Total energy: -367.644539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.644539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.520675 (E_RNA) where: Base-Base interactions energy: -209.153 where: short stacking energy: -92.449 Base-Backbone interact. energy: 0.084 local terms energy: -159.451616 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -13.226 Dist. restrs. and SS energy: 0.876 (S_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: 350 Temperature: 0.900000 Total energy: -804.599855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.599855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.614788 (E_RNA) where: Base-Base interactions energy: -579.368 where: short stacking energy: -223.473 Base-Backbone interact. energy: -2.046 local terms energy: -224.201516 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -795.320415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.320415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.853672 (E_RNA) where: Base-Base interactions energy: -546.309 where: short stacking energy: -208.559 Base-Backbone interact. energy: -0.604 local terms energy: -248.941053 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -55.951 Dist. restrs. and SS energy: 0.533 (S_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: 350 Temperature: 1.000000 Total energy: -780.322667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.322667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.032366 (E_RNA) where: Base-Base interactions energy: -531.878 where: short stacking energy: -230.741 Base-Backbone interact. energy: 0.713 local terms energy: -249.867598 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: 0.710 (S_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: 350 Temperature: 1.050000 Total energy: -630.569593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.569593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.771685 (E_RNA) where: Base-Base interactions energy: -405.121 where: short stacking energy: -183.202 Base-Backbone interact. energy: -1.430 local terms energy: -224.220480 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -625.067813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.067813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.253500 (E_RNA) where: Base-Base interactions energy: -420.639 where: short stacking energy: -180.309 Base-Backbone interact. energy: -1.236 local terms energy: -203.378384 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.186 (S_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: 350 Temperature: 1.150000 Total energy: -626.981616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.981616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.598098 (E_RNA) where: Base-Base interactions energy: -418.816 where: short stacking energy: -173.327 Base-Backbone interact. energy: 0.162 local terms energy: -208.943715 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -501.902926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.902926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.392944 (E_RNA) where: Base-Base interactions energy: -314.758 where: short stacking energy: -165.509 Base-Backbone interact. energy: 0.530 local terms energy: -188.164948 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -481.402254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.402254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.810751 (E_RNA) where: Base-Base interactions energy: -308.747 where: short stacking energy: -145.870 Base-Backbone interact. energy: -0.429 local terms energy: -172.634932 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 0.408 (S_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: 350 Temperature: 1.300000 Total energy: -380.640762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.640762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.814970 (E_RNA) where: Base-Base interactions energy: -227.253 where: short stacking energy: -100.415 Base-Backbone interact. energy: 1.792 local terms energy: -157.353989 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -8.465 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -396.233990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.233990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.703342 (E_RNA) where: Base-Base interactions energy: -232.691 where: short stacking energy: -105.307 Base-Backbone interact. energy: -1.257 local terms energy: -162.756093 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 0.469 (S_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: 351 Temperature: 0.900000 Total energy: -799.702307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.702307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.712741 (E_RNA) where: Base-Base interactions energy: -554.368 where: short stacking energy: -206.112 Base-Backbone interact. energy: -1.996 local terms energy: -244.349181 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -57.481 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -797.505866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.505866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.709141 (E_RNA) where: Base-Base interactions energy: -556.085 where: short stacking energy: -233.507 Base-Backbone interact. energy: -1.293 local terms energy: -240.331592 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -65.533 Dist. restrs. and SS energy: 0.203 (S_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: 351 Temperature: 1.000000 Total energy: -757.893785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.893785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.267005 (E_RNA) where: Base-Base interactions energy: -522.328 where: short stacking energy: -205.896 Base-Backbone interact. energy: 0.211 local terms energy: -236.150281 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. 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: -628.318104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.318104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.535026 (E_RNA) where: Base-Base interactions energy: -418.601 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.857 local terms energy: -209.077582 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.217 (S_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: 351 Temperature: 1.100000 Total energy: -609.225300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.225300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.098570 (E_RNA) where: Base-Base interactions energy: -399.552 where: short stacking energy: -184.342 Base-Backbone interact. energy: 0.505 local terms energy: -211.051777 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.873 (S_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: 351 Temperature: 1.150000 Total energy: -604.955236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.955236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.235533 (E_RNA) where: Base-Base interactions energy: -401.053 where: short stacking energy: -172.436 Base-Backbone interact. energy: 1.786 local terms energy: -205.968573 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -512.771358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.771358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.493334 (E_RNA) where: Base-Base interactions energy: -314.693 where: short stacking energy: -140.331 Base-Backbone interact. energy: -2.535 local terms energy: -196.265221 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -459.028243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.028243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.336290 (E_RNA) where: Base-Base interactions energy: -287.776 where: short stacking energy: -130.843 Base-Backbone interact. energy: -0.367 local terms energy: -171.193459 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.308 (S_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: 351 Temperature: 1.300000 Total energy: -376.111544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.111544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.243454 (E_RNA) where: Base-Base interactions energy: -237.570 where: short stacking energy: -106.158 Base-Backbone interact. energy: 1.211 local terms energy: -139.885132 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -407.813582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.813582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.061645 (E_RNA) where: Base-Base interactions energy: -242.176 where: short stacking energy: -103.806 Base-Backbone interact. energy: 1.379 local terms energy: -167.264333 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 0.248 (S_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: 352 Temperature: 0.900000 Total energy: -802.470802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.470802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.451370 (E_RNA) where: Base-Base interactions energy: -561.009 where: short stacking energy: -210.455 Base-Backbone interact. energy: -2.366 local terms energy: -240.075853 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -56.925 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -782.059567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.059567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.156808 (E_RNA) where: Base-Base interactions energy: -549.254 where: short stacking energy: -228.303 Base-Backbone interact. energy: -1.350 local terms energy: -231.553305 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -63.516 Dist. restrs. and SS energy: 0.097 (S_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: 352 Temperature: 1.000000 Total energy: -775.048856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.048856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.008724 (E_RNA) where: Base-Base interactions energy: -533.253 where: short stacking energy: -202.800 Base-Backbone interact. energy: -0.024 local terms energy: -242.732167 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -636.403721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.403721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.807213 (E_RNA) where: Base-Base interactions energy: -414.560 where: short stacking energy: -189.321 Base-Backbone interact. energy: -1.034 local terms energy: -221.212681 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.403 (S_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: 352 Temperature: 1.100000 Total energy: -605.750055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.750055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.900233 (E_RNA) where: Base-Base interactions energy: -404.058 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.640 local terms energy: -201.202192 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.150 (S_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: 352 Temperature: 1.150000 Total energy: -614.601423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.601423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.256163 (E_RNA) where: Base-Base interactions energy: -420.330 where: short stacking energy: -182.181 Base-Backbone interact. energy: 0.888 local terms energy: -195.814161 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -483.940059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.940059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.514583 (E_RNA) where: Base-Base interactions energy: -279.172 where: short stacking energy: -142.187 Base-Backbone interact. energy: 0.087 local terms energy: -205.429697 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -456.758413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.758413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.338501 (E_RNA) where: Base-Base interactions energy: -270.646 where: short stacking energy: -123.001 Base-Backbone interact. energy: -1.463 local terms energy: -186.230340 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -412.854225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.854225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.617709 (E_RNA) where: Base-Base interactions energy: -229.723 where: short stacking energy: -116.969 Base-Backbone interact. energy: -0.960 local terms energy: -182.935047 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.763 (S_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: 352 Temperature: 1.350000 Total energy: -365.469658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.469658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.835875 (E_RNA) where: Base-Base interactions energy: -214.796 where: short stacking energy: -115.111 Base-Backbone interact. energy: -0.375 local terms energy: -151.664516 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 1.366 (S_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: 353 Temperature: 0.900000 Total energy: -819.783430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.783430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.566605 (E_RNA) where: Base-Base interactions energy: -581.370 where: short stacking energy: -218.585 Base-Backbone interact. energy: 3.410 local terms energy: -242.606085 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -57.413 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -787.751064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.751064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.086319 (E_RNA) where: Base-Base interactions energy: -557.807 where: short stacking energy: -203.211 Base-Backbone interact. energy: -1.265 local terms energy: -229.014037 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.335 (S_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: 353 Temperature: 1.000000 Total energy: -772.447175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.447175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.674534 (E_RNA) where: Base-Base interactions energy: -521.273 where: short stacking energy: -217.133 Base-Backbone interact. energy: -1.168 local terms energy: -250.233208 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -56.261 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -64.215 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -653.346318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.346318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.739711 (E_RNA) where: Base-Base interactions energy: -426.109 where: short stacking energy: -188.743 Base-Backbone interact. energy: -1.634 local terms energy: -225.996180 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 0.393 (S_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: 353 Temperature: 1.100000 Total energy: -615.621621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.621621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.972765 (E_RNA) where: Base-Base interactions energy: -412.094 where: short stacking energy: -179.456 Base-Backbone interact. energy: -0.601 local terms energy: -203.278040 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.351 (S_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: 353 Temperature: 1.150000 Total energy: -600.970440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.970440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.438089 (E_RNA) where: Base-Base interactions energy: -396.124 where: short stacking energy: -171.236 Base-Backbone interact. energy: 0.522 local terms energy: -205.835383 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -516.366874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.366874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.947237 (E_RNA) where: Base-Base interactions energy: -306.309 where: short stacking energy: -143.317 Base-Backbone interact. energy: 1.682 local terms energy: -212.320338 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -456.538663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.538663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.833197 (E_RNA) where: Base-Base interactions energy: -285.569 where: short stacking energy: -110.353 Base-Backbone interact. energy: -2.531 local terms energy: -169.733864 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -385.488294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.488294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.733777 (E_RNA) where: Base-Base interactions energy: -215.631 where: short stacking energy: -113.054 Base-Backbone interact. energy: -1.635 local terms energy: -169.468108 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -18.592 Dist. restrs. and SS energy: 1.245 (S_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: 353 Temperature: 1.350000 Total energy: -328.365288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.365288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.903314 (E_RNA) where: Base-Base interactions energy: -181.900 where: short stacking energy: -97.670 Base-Backbone interact. energy: -0.216 local terms energy: -150.787290 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -10.172 Dist. restrs. and SS energy: 4.538 (S_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: 354 Temperature: 0.900000 Total energy: -836.319408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.319408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.829460 (E_RNA) where: Base-Base interactions energy: -581.739 where: short stacking energy: -225.706 Base-Backbone interact. energy: -1.211 local terms energy: -253.880152 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -42.326 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -775.072887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.072887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.801009 (E_RNA) where: Base-Base interactions energy: -540.949 where: short stacking energy: -208.938 Base-Backbone interact. energy: 2.475 local terms energy: -237.327301 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -52.610 Dist. restrs. and SS energy: 0.728 (S_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: 354 Temperature: 1.000000 Total energy: -762.396322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.396322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.491492 (E_RNA) where: Base-Base interactions energy: -526.125 where: short stacking energy: -218.751 Base-Backbone interact. energy: -2.298 local terms energy: -234.068604 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -58.823 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -618.395926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.395926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.309836 (E_RNA) where: Base-Base interactions energy: -416.402 where: short stacking energy: -183.415 Base-Backbone interact. energy: 0.390 local terms energy: -203.297304 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 0.914 (S_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: 354 Temperature: 1.100000 Total energy: -601.469588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.469588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.558793 (E_RNA) where: Base-Base interactions energy: -392.895 where: short stacking energy: -167.899 Base-Backbone interact. energy: 0.990 local terms energy: -209.653694 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.089 (S_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: 354 Temperature: 1.150000 Total energy: -613.680739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.680739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.790140 (E_RNA) where: Base-Base interactions energy: -409.866 where: short stacking energy: -172.780 Base-Backbone interact. energy: -1.103 local terms energy: -202.820753 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -483.763252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.763252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.492558 (E_RNA) where: Base-Base interactions energy: -301.109 where: short stacking energy: -141.088 Base-Backbone interact. energy: -2.618 local terms energy: -180.765582 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -455.052547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.052547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.600442 (E_RNA) where: Base-Base interactions energy: -287.160 where: short stacking energy: -122.893 Base-Backbone interact. energy: -0.210 local terms energy: -168.229932 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 0.548 (S_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: 354 Temperature: 1.300000 Total energy: -365.664148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.664148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.256846 (E_RNA) where: Base-Base interactions energy: -193.933 where: short stacking energy: -92.360 Base-Backbone interact. energy: -0.713 local terms energy: -171.611012 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -15.841 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. 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: -359.182123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.182123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.439157 (E_RNA) where: Base-Base interactions energy: -203.706 where: short stacking energy: -96.152 Base-Backbone interact. energy: -1.411 local terms energy: -154.322047 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 0.257 (S_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: 355 Temperature: 0.900000 Total energy: -814.941091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.941091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.528614 (E_RNA) where: Base-Base interactions energy: -573.814 where: short stacking energy: -211.488 Base-Backbone interact. energy: -0.283 local terms energy: -241.431574 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -60.204 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -787.817383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.817383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.049800 (E_RNA) where: Base-Base interactions energy: -539.715 where: short stacking energy: -214.095 Base-Backbone interact. energy: 1.711 local terms energy: -250.045870 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.232 (S_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: 355 Temperature: 1.000000 Total energy: -737.091778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.091778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.501044 (E_RNA) where: Base-Base interactions energy: -500.900 where: short stacking energy: -207.885 Base-Backbone interact. energy: -0.306 local terms energy: -236.295826 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -57.751 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -611.181342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.181342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.390762 (E_RNA) where: Base-Base interactions energy: -395.936 where: short stacking energy: -164.754 Base-Backbone interact. energy: -1.273 local terms energy: -214.182625 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.209 (S_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: 355 Temperature: 1.100000 Total energy: -630.872327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.872327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.052182 (E_RNA) where: Base-Base interactions energy: -417.365 where: short stacking energy: -184.907 Base-Backbone interact. energy: 0.436 local terms energy: -214.123308 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.180 (S_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: 355 Temperature: 1.150000 Total energy: -581.577393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.577393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.522949 (E_RNA) where: Base-Base interactions energy: -367.172 where: short stacking energy: -154.618 Base-Backbone interact. energy: -1.268 local terms energy: -214.082390 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -490.010488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.010488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.878858 (E_RNA) where: Base-Base interactions energy: -306.795 where: short stacking energy: -121.743 Base-Backbone interact. energy: -0.210 local terms energy: -183.873769 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -465.745033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.745033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.512430 (E_RNA) where: Base-Base interactions energy: -281.593 where: short stacking energy: -131.531 Base-Backbone interact. energy: -0.232 local terms energy: -184.687110 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.767 (S_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: 355 Temperature: 1.300000 Total energy: -384.416567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.416567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.589566 (E_RNA) where: Base-Base interactions energy: -210.251 where: short stacking energy: -111.203 Base-Backbone interact. energy: 1.874 local terms energy: -176.212882 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. 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: -344.659382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.659382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.981968 (E_RNA) where: Base-Base interactions energy: -201.300 where: short stacking energy: -83.884 Base-Backbone interact. energy: -0.627 local terms energy: -143.055810 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -8.712 Dist. restrs. and SS energy: 0.323 (S_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: 356 Temperature: 0.900000 Total energy: -818.426920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.426920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.606368 (E_RNA) where: Base-Base interactions energy: -578.332 where: short stacking energy: -204.107 Base-Backbone interact. energy: 0.173 local terms energy: -240.447923 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -54.237 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -789.076493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.076493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.450120 (E_RNA) where: Base-Base interactions energy: -552.566 where: short stacking energy: -223.254 Base-Backbone interact. energy: -1.757 local terms energy: -235.127154 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -57.210 Dist. restrs. and SS energy: 0.374 (S_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: 356 Temperature: 1.000000 Total energy: -705.986674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.986674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.471370 (E_RNA) where: Base-Base interactions energy: -480.063 where: short stacking energy: -199.090 Base-Backbone interact. energy: -0.827 local terms energy: -225.581589 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -54.875 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -641.694244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.694244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.037085 (E_RNA) where: Base-Base interactions energy: -419.319 where: short stacking energy: -176.212 Base-Backbone interact. energy: -0.310 local terms energy: -222.407332 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.343 (S_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: 356 Temperature: 1.100000 Total energy: -656.943556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.943556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.314317 (E_RNA) where: Base-Base interactions energy: -448.727 where: short stacking energy: -172.328 Base-Backbone interact. energy: -2.166 local terms energy: -206.421662 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 0.371 (S_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: 356 Temperature: 1.150000 Total energy: -574.602171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.602171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.777293 (E_RNA) where: Base-Base interactions energy: -372.306 where: short stacking energy: -164.201 Base-Backbone interact. energy: 0.114 local terms energy: -202.585082 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -488.676546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.676546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.006020 (E_RNA) where: Base-Base interactions energy: -304.057 where: short stacking energy: -147.388 Base-Backbone interact. energy: -0.926 local terms energy: -184.023145 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -471.959230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.959230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.760932 (E_RNA) where: Base-Base interactions energy: -287.303 where: short stacking energy: -128.230 Base-Backbone interact. energy: -1.358 local terms energy: -184.099639 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -392.114153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.114153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.675121 (E_RNA) where: Base-Base interactions energy: -213.608 where: short stacking energy: -109.811 Base-Backbone interact. energy: 1.676 local terms energy: -180.743091 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -349.126540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.126540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.256322 (E_RNA) where: Base-Base interactions energy: -196.268 where: short stacking energy: -97.440 Base-Backbone interact. energy: -0.589 local terms energy: -152.400039 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -10.498 Dist. restrs. and SS energy: 0.130 (S_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: 357 Temperature: 0.900000 Total energy: -808.487913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.487913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.737038 (E_RNA) where: Base-Base interactions energy: -567.294 where: short stacking energy: -210.417 Base-Backbone interact. energy: -1.724 local terms energy: -239.718833 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -790.297567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.297567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.068217 (E_RNA) where: Base-Base interactions energy: -549.661 where: short stacking energy: -214.334 Base-Backbone interact. energy: 1.451 local terms energy: -242.858025 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -51.914 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -55.879 Dist. restrs. and SS energy: 0.771 (S_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: 357 Temperature: 1.000000 Total energy: -703.115437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.115437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.644146 (E_RNA) where: Base-Base interactions energy: -469.630 where: short stacking energy: -215.084 Base-Backbone interact. energy: -3.118 local terms energy: -230.895662 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -59.306 Dist. restrs. and SS energy: 0.529 (S_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: 357 Temperature: 1.050000 Total energy: -683.191896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.191896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.532937 (E_RNA) where: Base-Base interactions energy: -484.852 where: short stacking energy: -181.218 Base-Backbone interact. energy: -0.603 local terms energy: -198.078465 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -620.514849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.514849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.566456 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.421 local terms energy: -217.097038 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -581.250721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.250721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.654447 (E_RNA) where: Base-Base interactions energy: -394.790 where: short stacking energy: -178.956 Base-Backbone interact. energy: -2.132 local terms energy: -184.732310 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -501.671989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.671989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.478717 (E_RNA) where: Base-Base interactions energy: -308.515 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.389 local terms energy: -193.574990 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -451.965559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.965559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.471048 (E_RNA) where: Base-Base interactions energy: -281.664 where: short stacking energy: -136.892 Base-Backbone interact. energy: 0.151 local terms energy: -170.958186 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -364.498725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.498725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.329701 (E_RNA) where: Base-Base interactions energy: -206.192 where: short stacking energy: -111.192 Base-Backbone interact. energy: -0.299 local terms energy: -158.838274 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -350.284634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.284634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.597529 (E_RNA) where: Base-Base interactions energy: -206.378 where: short stacking energy: -74.676 Base-Backbone interact. energy: -1.206 local terms energy: -143.013665 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -2.496 Dist. restrs. and SS energy: 0.313 (S_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: 358 Temperature: 0.900000 Total energy: -816.798603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.798603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.409128 (E_RNA) where: Base-Base interactions energy: -583.551 where: short stacking energy: -212.696 Base-Backbone interact. energy: -0.103 local terms energy: -233.755270 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -778.618007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.618007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.894431 (E_RNA) where: Base-Base interactions energy: -544.834 where: short stacking energy: -207.680 Base-Backbone interact. energy: -1.741 local terms energy: -232.319154 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: 0.276 (S_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: 358 Temperature: 1.000000 Total energy: -733.016068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.016068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.680591 (E_RNA) where: Base-Base interactions energy: -492.643 where: short stacking energy: -218.299 Base-Backbone interact. energy: -0.782 local terms energy: -240.255370 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -64.614 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -692.851253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.851253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.232355 (E_RNA) where: Base-Base interactions energy: -471.813 where: short stacking energy: -206.328 Base-Backbone interact. energy: 2.845 local terms energy: -224.264422 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -619.023518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.023518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.487433 (E_RNA) where: Base-Base interactions energy: -421.968 where: short stacking energy: -200.270 Base-Backbone interact. energy: -0.989 local terms energy: -196.529930 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -593.577463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.577463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.542105 (E_RNA) where: Base-Base interactions energy: -388.106 where: short stacking energy: -162.733 Base-Backbone interact. energy: -1.251 local terms energy: -205.185052 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -513.851639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.851639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.726323 (E_RNA) where: Base-Base interactions energy: -325.610 where: short stacking energy: -144.713 Base-Backbone interact. energy: -1.068 local terms energy: -188.048438 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -445.124995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.124995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.984897 (E_RNA) where: Base-Base interactions energy: -265.280 where: short stacking energy: -109.410 Base-Backbone interact. energy: -0.961 local terms energy: -179.743393 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -348.420963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.420963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.409483 (E_RNA) where: Base-Base interactions energy: -206.688 where: short stacking energy: -99.671 Base-Backbone interact. energy: -1.628 local terms energy: -141.093756 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -325.810978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.810978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.500357 (E_RNA) where: Base-Base interactions energy: -181.107 where: short stacking energy: -89.455 Base-Backbone interact. energy: -0.662 local terms energy: -144.731461 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: 6.415 Dist. restrs. and SS energy: 0.689 (S_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: 359 Temperature: 0.900000 Total energy: -814.934993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.934993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.219790 (E_RNA) where: Base-Base interactions energy: -575.829 where: short stacking energy: -219.640 Base-Backbone interact. energy: -2.774 local terms energy: -236.616225 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -60.320 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -800.385526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.385526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.460221 (E_RNA) where: Base-Base interactions energy: -558.941 where: short stacking energy: -222.194 Base-Backbone interact. energy: -0.586 local terms energy: -240.933851 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -55.637 Dist. restrs. and SS energy: 0.075 (S_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: 359 Temperature: 1.000000 Total energy: -737.875625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.875625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.265054 (E_RNA) where: Base-Base interactions energy: -489.182 where: short stacking energy: -214.237 Base-Backbone interact. energy: 1.227 local terms energy: -250.310135 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -59.485 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -662.122279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.122279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.369830 (E_RNA) where: Base-Base interactions energy: -452.346 where: short stacking energy: -191.660 Base-Backbone interact. energy: 0.387 local terms energy: -210.410170 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -597.775053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.775053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.388343 (E_RNA) where: Base-Base interactions energy: -405.511 where: short stacking energy: -178.367 Base-Backbone interact. energy: 2.018 local terms energy: -194.894543 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -561.096848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.096848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.985928 (E_RNA) where: Base-Base interactions energy: -371.283 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.730 local terms energy: -189.973099 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -510.528108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.528108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.208028 (E_RNA) where: Base-Base interactions energy: -320.386 where: short stacking energy: -126.304 Base-Backbone interact. energy: -1.218 local terms energy: -189.604675 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -385.774761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.774761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.862166 (E_RNA) where: Base-Base interactions energy: -229.358 where: short stacking energy: -108.004 Base-Backbone interact. energy: 1.612 local terms energy: -158.116675 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -432.267515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.267515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.984237 (E_RNA) where: Base-Base interactions energy: -261.012 where: short stacking energy: -119.043 Base-Backbone interact. energy: -0.650 local terms energy: -171.322109 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -356.092647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.092647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.124687 (E_RNA) where: Base-Base interactions energy: -194.793 where: short stacking energy: -104.271 Base-Backbone interact. energy: -0.240 local terms energy: -162.092126 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 1.032 (S_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: 360 Temperature: 0.900000 Total energy: -807.553934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.553934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.202033 (E_RNA) where: Base-Base interactions energy: -564.223 where: short stacking energy: -200.876 Base-Backbone interact. energy: 0.924 local terms energy: -244.902831 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -58.611 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -792.342545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.342545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.384035 (E_RNA) where: Base-Base interactions energy: -547.509 where: short stacking energy: -219.781 Base-Backbone interact. energy: 0.433 local terms energy: -245.307433 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -46.422 tors. eta vs tors. theta energy: -56.414 Dist. restrs. and SS energy: 0.041 (S_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: 360 Temperature: 1.000000 Total energy: -734.053384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.053384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.174008 (E_RNA) where: Base-Base interactions energy: -492.218 where: short stacking energy: -202.332 Base-Backbone interact. energy: -1.584 local terms energy: -240.371813 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -61.134 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -617.976510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.976510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.439543 (E_RNA) where: Base-Base interactions energy: -399.064 where: short stacking energy: -174.040 Base-Backbone interact. energy: -0.710 local terms energy: -218.665006 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -621.978875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.978875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.173975 (E_RNA) where: Base-Base interactions energy: -407.407 where: short stacking energy: -164.608 Base-Backbone interact. energy: -2.886 local terms energy: -211.881292 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -560.074383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.074383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.932066 (E_RNA) where: Base-Base interactions energy: -370.532 where: short stacking energy: -165.673 Base-Backbone interact. energy: -1.074 local terms energy: -189.326038 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -557.129899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.129899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.060811 (E_RNA) where: Base-Base interactions energy: -358.418 where: short stacking energy: -158.786 Base-Backbone interact. energy: -1.270 local terms energy: -198.372081 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -438.333670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.333670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.516277 (E_RNA) where: Base-Base interactions energy: -262.369 where: short stacking energy: -123.889 Base-Backbone interact. energy: -1.264 local terms energy: -174.883132 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -471.627264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.627264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.175974 (E_RNA) where: Base-Base interactions energy: -289.984 where: short stacking energy: -131.098 Base-Backbone interact. energy: -1.572 local terms energy: -180.619837 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -357.662679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.662679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.047678 (E_RNA) where: Base-Base interactions energy: -193.499 where: short stacking energy: -90.413 Base-Backbone interact. energy: -0.881 local terms energy: -163.667790 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -14.163 Dist. restrs. and SS energy: 0.385 (S_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: 361 Temperature: 0.900000 Total energy: -811.881605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.881605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.404186 (E_RNA) where: Base-Base interactions energy: -559.674 where: short stacking energy: -207.291 Base-Backbone interact. energy: -1.997 local terms energy: -250.733272 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -58.279 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -764.594652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.594652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.027146 (E_RNA) where: Base-Base interactions energy: -508.023 where: short stacking energy: -237.266 Base-Backbone interact. energy: 0.057 local terms energy: -257.061081 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -67.985 Dist. restrs. and SS energy: 0.432 (S_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: 361 Temperature: 1.000000 Total energy: -771.458898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.458898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.666172 (E_RNA) where: Base-Base interactions energy: -536.669 where: short stacking energy: -204.277 Base-Backbone interact. energy: -1.397 local terms energy: -233.600419 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -639.454426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.454426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.750574 (E_RNA) where: Base-Base interactions energy: -423.081 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.323 local terms energy: -216.346420 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.296 (S_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: 361 Temperature: 1.100000 Total energy: -607.807664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.807664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.060894 (E_RNA) where: Base-Base interactions energy: -397.238 where: short stacking energy: -184.576 Base-Backbone interact. energy: -0.025 local terms energy: -210.797610 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -582.749810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.749810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.075193 (E_RNA) where: Base-Base interactions energy: -376.355 where: short stacking energy: -173.548 Base-Backbone interact. energy: -1.439 local terms energy: -205.281626 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -536.568824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.568824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.914514 (E_RNA) where: Base-Base interactions energy: -355.011 where: short stacking energy: -143.541 Base-Backbone interact. energy: -1.189 local terms energy: -181.713922 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. 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: -454.819925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.819925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.531956 (E_RNA) where: Base-Base interactions energy: -285.037 where: short stacking energy: -138.446 Base-Backbone interact. energy: -0.184 local terms energy: -170.310431 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -426.890871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.890871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.906095 (E_RNA) where: Base-Base interactions energy: -261.781 where: short stacking energy: -101.528 Base-Backbone interact. energy: 0.140 local terms energy: -166.265765 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -368.131932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.131932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.762411 (E_RNA) where: Base-Base interactions energy: -211.711 where: short stacking energy: -96.821 Base-Backbone interact. energy: -0.219 local terms energy: -157.831737 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 1.630 (S_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: 362 Temperature: 0.900000 Total energy: -818.081312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.081312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.776170 (E_RNA) where: Base-Base interactions energy: -570.285 where: short stacking energy: -211.613 Base-Backbone interact. energy: -1.524 local terms energy: -246.968046 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -62.933 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -759.129162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.129162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.444394 (E_RNA) where: Base-Base interactions energy: -500.290 where: short stacking energy: -220.769 Base-Backbone interact. energy: -1.125 local terms energy: -258.028925 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -71.059 Dist. restrs. and SS energy: 0.315 (S_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: 362 Temperature: 1.000000 Total energy: -775.208885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.208885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.321963 (E_RNA) where: Base-Base interactions energy: -539.014 where: short stacking energy: -198.468 Base-Backbone interact. energy: -0.874 local terms energy: -235.433595 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -627.643580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.643580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.335522 (E_RNA) where: Base-Base interactions energy: -408.135 where: short stacking energy: -174.346 Base-Backbone interact. energy: 1.442 local terms energy: -221.643033 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.692 (S_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: 362 Temperature: 1.100000 Total energy: -589.847700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.847700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.087088 (E_RNA) where: Base-Base interactions energy: -396.855 where: short stacking energy: -173.636 Base-Backbone interact. energy: 0.728 local terms energy: -193.959859 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. 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: -571.394177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.394177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.223840 (E_RNA) where: Base-Base interactions energy: -376.013 where: short stacking energy: -155.496 Base-Backbone interact. energy: -1.520 local terms energy: -194.690535 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -558.988921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.988921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.670340 (E_RNA) where: Base-Base interactions energy: -378.180 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.831 local terms energy: -181.659176 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. 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: -448.367180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.367180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.888477 (E_RNA) where: Base-Base interactions energy: -276.046 where: short stacking energy: -127.676 Base-Backbone interact. energy: -1.073 local terms energy: -171.769568 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -445.699971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.699971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.053918 (E_RNA) where: Base-Base interactions energy: -274.497 where: short stacking energy: -129.583 Base-Backbone interact. energy: -0.449 local terms energy: -171.108032 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.354 (S_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: 362 Temperature: 1.350000 Total energy: -335.374570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.374570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.640159 (E_RNA) where: Base-Base interactions energy: -201.880 where: short stacking energy: -91.261 Base-Backbone interact. energy: 0.332 local terms energy: -134.092101 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -5.889 Dist. restrs. and SS energy: 0.266 (S_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: 363 Temperature: 0.900000 Total energy: -817.473500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.473500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.072909 (E_RNA) where: Base-Base interactions energy: -566.833 where: short stacking energy: -211.164 Base-Backbone interact. energy: -1.785 local terms energy: -249.454825 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -61.505 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -794.531333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.531333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.196814 (E_RNA) where: Base-Base interactions energy: -557.652 where: short stacking energy: -221.379 Base-Backbone interact. energy: -1.226 local terms energy: -236.318511 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -60.198 Dist. restrs. and SS energy: 0.665 (S_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: 363 Temperature: 1.000000 Total energy: -723.967600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.967600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.252641 (E_RNA) where: Base-Base interactions energy: -487.261 where: short stacking energy: -222.212 Base-Backbone interact. energy: -0.709 local terms energy: -236.282741 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -59.588 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -651.425514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.425514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.708726 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -189.737 Base-Backbone interact. energy: 0.286 local terms energy: -218.390676 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.283 (S_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: 363 Temperature: 1.100000 Total energy: -593.829470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.829470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.894613 (E_RNA) where: Base-Base interactions energy: -372.173 where: short stacking energy: -172.735 Base-Backbone interact. energy: 1.135 local terms energy: -223.856586 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 1.065 (S_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: 363 Temperature: 1.150000 Total energy: -600.816225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.816225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.430585 (E_RNA) where: Base-Base interactions energy: -394.870 where: short stacking energy: -185.874 Base-Backbone interact. energy: -0.227 local terms energy: -206.333915 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -564.790509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.790509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.561436 (E_RNA) where: Base-Base interactions energy: -371.674 where: short stacking energy: -161.603 Base-Backbone interact. energy: 0.779 local terms energy: -194.666278 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -462.529789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.529789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.949940 (E_RNA) where: Base-Base interactions energy: -258.105 where: short stacking energy: -120.787 Base-Backbone interact. energy: 0.220 local terms energy: -205.064663 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -418.808047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.808047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.180228 (E_RNA) where: Base-Base interactions energy: -250.095 where: short stacking energy: -104.955 Base-Backbone interact. energy: 0.328 local terms energy: -169.413331 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: 0.372 (S_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: 363 Temperature: 1.350000 Total energy: -346.552130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.552130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.905339 (E_RNA) where: Base-Base interactions energy: -208.317 where: short stacking energy: -103.085 Base-Backbone interact. energy: -1.323 local terms energy: -137.265245 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -9.643 Dist. restrs. and SS energy: 0.353 (S_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: 364 Temperature: 0.900000 Total energy: -816.687937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.687937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.046987 (E_RNA) where: Base-Base interactions energy: -580.293 where: short stacking energy: -213.719 Base-Backbone interact. energy: 1.179 local terms energy: -237.933206 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -58.977 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -783.375178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.375178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.157711 (E_RNA) where: Base-Base interactions energy: -546.512 where: short stacking energy: -215.853 Base-Backbone interact. energy: -0.492 local terms energy: -237.154478 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -54.234 Dist. restrs. and SS energy: 0.783 (S_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: 364 Temperature: 1.000000 Total energy: -734.778747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.778747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.169055 (E_RNA) where: Base-Base interactions energy: -502.825 where: short stacking energy: -224.119 Base-Backbone interact. energy: -1.050 local terms energy: -231.293455 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -634.622336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.622336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.720384 (E_RNA) where: Base-Base interactions energy: -440.130 where: short stacking energy: -183.356 Base-Backbone interact. energy: -0.987 local terms energy: -193.602882 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.098 (S_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: 364 Temperature: 1.100000 Total energy: -610.770274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.770274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.600920 (E_RNA) where: Base-Base interactions energy: -392.036 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.581 local terms energy: -218.984379 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.831 (S_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: 364 Temperature: 1.150000 Total energy: -564.140114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.140114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.966859 (E_RNA) where: Base-Base interactions energy: -357.547 where: short stacking energy: -169.595 Base-Backbone interact. energy: 0.219 local terms energy: -207.639277 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -538.887346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.887346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.430830 (E_RNA) where: Base-Base interactions energy: -340.575 where: short stacking energy: -143.816 Base-Backbone interact. energy: 0.380 local terms energy: -199.235671 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -453.044817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.044817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.689790 (E_RNA) where: Base-Base interactions energy: -269.984 where: short stacking energy: -112.446 Base-Backbone interact. energy: -1.610 local terms energy: -182.095547 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -453.341324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.341324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.620621 (E_RNA) where: Base-Base interactions energy: -264.163 where: short stacking energy: -134.910 Base-Backbone interact. energy: 3.891 local terms energy: -194.348319 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -344.389982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.389982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.817309 (E_RNA) where: Base-Base interactions energy: -190.706 where: short stacking energy: -97.775 Base-Backbone interact. energy: 1.431 local terms energy: -158.541759 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -10.142 Dist. restrs. and SS energy: 3.427 (S_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: 365 Temperature: 0.900000 Total energy: -811.155172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.155172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.766399 (E_RNA) where: Base-Base interactions energy: -551.692 where: short stacking energy: -214.942 Base-Backbone interact. energy: -1.367 local terms energy: -258.707619 where: bonds (distance) C4'-P energy: -53.536 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -55.717 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -767.871288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.871288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.926641 (E_RNA) where: Base-Base interactions energy: -539.275 where: short stacking energy: -216.692 Base-Backbone interact. energy: 0.649 local terms energy: -229.300912 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.055 (S_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: 365 Temperature: 1.000000 Total energy: -750.896140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.896140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.314594 (E_RNA) where: Base-Base interactions energy: -501.887 where: short stacking energy: -233.574 Base-Backbone interact. energy: -1.327 local terms energy: -248.100031 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -65.554 Dist. restrs. and SS energy: 0.418 (S_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: 365 Temperature: 1.050000 Total energy: -626.142654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.142654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.775484 (E_RNA) where: Base-Base interactions energy: -401.452 where: short stacking energy: -182.868 Base-Backbone interact. energy: -0.316 local terms energy: -225.007520 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -52.677 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -606.053869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.053869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.575908 (E_RNA) where: Base-Base interactions energy: -385.486 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.460 local terms energy: -220.629374 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -553.332451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.332451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.599053 (E_RNA) where: Base-Base interactions energy: -348.089 where: short stacking energy: -136.558 Base-Backbone interact. energy: -3.642 local terms energy: -202.867702 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 1.267 (S_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: 365 Temperature: 1.200000 Total energy: -545.353882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.353882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.815925 (E_RNA) where: Base-Base interactions energy: -347.861 where: short stacking energy: -149.890 Base-Backbone interact. energy: 0.885 local terms energy: -198.839473 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -482.428808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.428808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.181634 (E_RNA) where: Base-Base interactions energy: -288.119 where: short stacking energy: -125.117 Base-Backbone interact. energy: -1.786 local terms energy: -193.277003 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -413.408114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.408114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.083367 (E_RNA) where: Base-Base interactions energy: -245.959 where: short stacking energy: -116.666 Base-Backbone interact. energy: -0.637 local terms energy: -170.487751 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -333.329413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.329413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.890435 (E_RNA) where: Base-Base interactions energy: -175.917 where: short stacking energy: -82.747 Base-Backbone interact. energy: -2.867 local terms energy: -155.106740 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: 0.561 (S_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: 366 Temperature: 0.900000 Total energy: -823.390708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.390708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.836161 (E_RNA) where: Base-Base interactions energy: -570.419 where: short stacking energy: -231.775 Base-Backbone interact. energy: 1.231 local terms energy: -255.648557 where: bonds (distance) C4'-P energy: -55.065 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -62.066 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -781.607267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.607267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.835531 (E_RNA) where: Base-Base interactions energy: -547.652 where: short stacking energy: -211.404 Base-Backbone interact. energy: 1.879 local terms energy: -236.062417 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.228 (S_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: 366 Temperature: 1.000000 Total energy: -742.826848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.826848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.180909 (E_RNA) where: Base-Base interactions energy: -504.664 where: short stacking energy: -220.774 Base-Backbone interact. energy: -1.202 local terms energy: -237.314526 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -60.700 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -638.770131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.770131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.008086 (E_RNA) where: Base-Base interactions energy: -420.626 where: short stacking energy: -193.768 Base-Backbone interact. energy: 0.474 local terms energy: -219.856245 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -601.866057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.866057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.228610 (E_RNA) where: Base-Base interactions energy: -403.765 where: short stacking energy: -197.220 Base-Backbone interact. energy: 0.316 local terms energy: -198.780015 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. 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: -599.746557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.746557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.081056 (E_RNA) where: Base-Base interactions energy: -396.898 where: short stacking energy: -160.591 Base-Backbone interact. energy: -1.543 local terms energy: -201.639956 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.334 (S_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: 366 Temperature: 1.200000 Total energy: -557.134422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.134422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.528171 (E_RNA) where: Base-Base interactions energy: -360.818 where: short stacking energy: -157.040 Base-Backbone interact. energy: -1.277 local terms energy: -195.432729 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -455.683900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.683900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.563414 (E_RNA) where: Base-Base interactions energy: -285.700 where: short stacking energy: -140.594 Base-Backbone interact. energy: -2.437 local terms energy: -168.426603 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 0.880 (S_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: 366 Temperature: 1.300000 Total energy: -372.128548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.128548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.574512 (E_RNA) where: Base-Base interactions energy: -202.286 where: short stacking energy: -103.304 Base-Backbone interact. energy: -0.354 local terms energy: -169.934101 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -399.986906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.986906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.222485 (E_RNA) where: Base-Base interactions energy: -257.715 where: short stacking energy: -119.939 Base-Backbone interact. energy: 1.389 local terms energy: -145.896992 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 2.236 (S_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: 367 Temperature: 0.900000 Total energy: -822.758130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.758130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.011481 (E_RNA) where: Base-Base interactions energy: -558.464 where: short stacking energy: -216.951 Base-Backbone interact. energy: -0.701 local terms energy: -263.846548 where: bonds (distance) C4'-P energy: -58.068 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -791.828065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.828065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.717908 (E_RNA) where: Base-Base interactions energy: -548.491 where: short stacking energy: -209.295 Base-Backbone interact. energy: -1.886 local terms energy: -242.341199 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -56.115 Dist. restrs. and SS energy: 0.890 (S_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: 367 Temperature: 1.000000 Total energy: -730.179371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.179371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.289552 (E_RNA) where: Base-Base interactions energy: -494.844 where: short stacking energy: -230.401 Base-Backbone interact. energy: -0.308 local terms energy: -235.137926 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -64.939 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -623.072284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.072284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.117259 (E_RNA) where: Base-Base interactions energy: -418.022 where: short stacking energy: -177.447 Base-Backbone interact. energy: 5.680 local terms energy: -210.774946 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -591.841579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.841579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.940170 (E_RNA) where: Base-Base interactions energy: -379.571 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.906 local terms energy: -212.463805 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 1.099 (S_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: 367 Temperature: 1.150000 Total energy: -575.919880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.919880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.409476 (E_RNA) where: Base-Base interactions energy: -386.700 where: short stacking energy: -161.137 Base-Backbone interact. energy: -1.629 local terms energy: -188.080328 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -588.199382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.199382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.761831 (E_RNA) where: Base-Base interactions energy: -384.150 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.659 local terms energy: -203.952840 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -447.533180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.533180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.421081 (E_RNA) where: Base-Base interactions energy: -280.556 where: short stacking energy: -119.358 Base-Backbone interact. energy: -2.093 local terms energy: -165.772214 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 0.888 (S_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: 367 Temperature: 1.300000 Total energy: -390.546619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.546619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.146670 (E_RNA) where: Base-Base interactions energy: -246.780 where: short stacking energy: -107.957 Base-Backbone interact. energy: 0.436 local terms energy: -144.802428 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -398.007403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.007403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.590151 (E_RNA) where: Base-Base interactions energy: -227.695 where: short stacking energy: -95.854 Base-Backbone interact. energy: 1.357 local terms energy: -172.252161 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.583 (S_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: 368 Temperature: 0.900000 Total energy: -810.562148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.562148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.312199 (E_RNA) where: Base-Base interactions energy: -555.527 where: short stacking energy: -221.577 Base-Backbone interact. energy: 0.437 local terms energy: -256.222160 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -55.555 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -58.642 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -788.640700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.640700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.692264 (E_RNA) where: Base-Base interactions energy: -544.973 where: short stacking energy: -215.492 Base-Backbone interact. energy: 0.122 local terms energy: -243.840865 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: 0.052 (S_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: 368 Temperature: 1.000000 Total energy: -761.932365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.932365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.194023 (E_RNA) where: Base-Base interactions energy: -502.878 where: short stacking energy: -210.732 Base-Backbone interact. energy: 0.191 local terms energy: -259.506939 where: bonds (distance) C4'-P energy: -53.303 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -62.410 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -630.557578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.557578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.934336 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -174.188 Base-Backbone interact. energy: 0.406 local terms energy: -219.628403 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -679.610792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.610792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.199840 (E_RNA) where: Base-Base interactions energy: -456.498 where: short stacking energy: -200.125 Base-Backbone interact. energy: -1.980 local terms energy: -222.721347 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 1.589 (S_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: 368 Temperature: 1.150000 Total energy: -584.193523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.193523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.819208 (E_RNA) where: Base-Base interactions energy: -371.165 where: short stacking energy: -152.350 Base-Backbone interact. energy: 1.498 local terms energy: -215.152459 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -568.450830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.450830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.749275 (E_RNA) where: Base-Base interactions energy: -373.307 where: short stacking energy: -148.473 Base-Backbone interact. energy: -3.121 local terms energy: -192.321348 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -460.635862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.635862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.998966 (E_RNA) where: Base-Base interactions energy: -284.267 where: short stacking energy: -126.782 Base-Backbone interact. energy: -1.571 local terms energy: -176.160134 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -400.303239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.303239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.881201 (E_RNA) where: Base-Base interactions energy: -254.037 where: short stacking energy: -109.925 Base-Backbone interact. energy: 2.939 local terms energy: -149.782828 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -347.831765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.831765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.084215 (E_RNA) where: Base-Base interactions energy: -185.920 where: short stacking energy: -98.169 Base-Backbone interact. energy: -1.055 local terms energy: -161.109790 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.252 (S_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: 369 Temperature: 0.900000 Total energy: -825.206451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.206451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.928518 (E_RNA) where: Base-Base interactions energy: -580.049 where: short stacking energy: -231.852 Base-Backbone interact. energy: 4.900 local terms energy: -250.779605 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -54.602 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -62.377 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -789.114947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.114947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.760219 (E_RNA) where: Base-Base interactions energy: -541.165 where: short stacking energy: -220.053 Base-Backbone interact. energy: -1.028 local terms energy: -247.567297 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -63.115 Dist. restrs. and SS energy: 0.645 (S_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: 369 Temperature: 1.000000 Total energy: -770.985592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.985592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.250859 (E_RNA) where: Base-Base interactions energy: -540.012 where: short stacking energy: -203.594 Base-Backbone interact. energy: 1.838 local terms energy: -233.076174 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -710.327143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.327143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.837513 (E_RNA) where: Base-Base interactions energy: -462.425 where: short stacking energy: -186.404 Base-Backbone interact. energy: -1.193 local terms energy: -247.219544 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -58.421 Dist. restrs. and SS energy: 0.510 (S_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: 369 Temperature: 1.100000 Total energy: -599.196328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.196328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.759312 (E_RNA) where: Base-Base interactions energy: -371.896 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.288 local terms energy: -227.574968 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.563 (S_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: 369 Temperature: 1.150000 Total energy: -600.033882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.033882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.091650 (E_RNA) where: Base-Base interactions energy: -405.393 where: short stacking energy: -178.618 Base-Backbone interact. energy: -1.185 local terms energy: -193.513435 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -525.818858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.818858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.938178 (E_RNA) where: Base-Base interactions energy: -332.280 where: short stacking energy: -143.747 Base-Backbone interact. energy: -1.675 local terms energy: -191.984092 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -462.781435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.781435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.824878 (E_RNA) where: Base-Base interactions energy: -280.264 where: short stacking energy: -119.847 Base-Backbone interact. energy: 1.454 local terms energy: -184.014370 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. 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: -408.709118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.709118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.245704 (E_RNA) where: Base-Base interactions energy: -246.952 where: short stacking energy: -117.060 Base-Backbone interact. energy: 3.049 local terms energy: -165.342603 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -349.640390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.640390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.772986 (E_RNA) where: Base-Base interactions energy: -212.899 where: short stacking energy: -90.618 Base-Backbone interact. energy: 0.060 local terms energy: -136.934006 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: 1.035 Dist. restrs. and SS energy: 0.133 (S_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: 370 Temperature: 0.900000 Total energy: -816.330759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.330759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.824603 (E_RNA) where: Base-Base interactions energy: -562.996 where: short stacking energy: -223.610 Base-Backbone interact. energy: -1.265 local terms energy: -252.563276 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -61.419 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -787.178779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.178779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.874897 (E_RNA) where: Base-Base interactions energy: -536.654 where: short stacking energy: -219.486 Base-Backbone interact. energy: -0.432 local terms energy: -250.788736 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -57.752 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -64.752 Dist. restrs. and SS energy: 0.696 (S_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: 370 Temperature: 1.000000 Total energy: -774.757872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.757872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.243456 (E_RNA) where: Base-Base interactions energy: -545.289 where: short stacking energy: -208.540 Base-Backbone interact. energy: -0.832 local terms energy: -229.122864 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -692.849624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.849624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.935859 (E_RNA) where: Base-Base interactions energy: -465.969 where: short stacking energy: -202.536 Base-Backbone interact. energy: -0.981 local terms energy: -225.986390 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -598.360046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.360046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.603117 (E_RNA) where: Base-Base interactions energy: -382.533 where: short stacking energy: -174.349 Base-Backbone interact. energy: -1.239 local terms energy: -214.831574 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.243 (S_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: 370 Temperature: 1.150000 Total energy: -557.541388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.541388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.747960 (E_RNA) where: Base-Base interactions energy: -365.937 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.273 local terms energy: -191.538318 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -516.097157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.097157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.298932 (E_RNA) where: Base-Base interactions energy: -329.925 where: short stacking energy: -140.215 Base-Backbone interact. energy: -1.390 local terms energy: -185.984494 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -30.130 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -412.287027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.287027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.814604 (E_RNA) where: Base-Base interactions energy: -240.386 where: short stacking energy: -101.303 Base-Backbone interact. energy: 3.669 local terms energy: -176.097698 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -401.014282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.014282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.915006 (E_RNA) where: Base-Base interactions energy: -228.841 where: short stacking energy: -114.095 Base-Backbone interact. energy: -3.064 local terms energy: -170.009169 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. 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: -369.623969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.623969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.124598 (E_RNA) where: Base-Base interactions energy: -212.163 where: short stacking energy: -85.721 Base-Backbone interact. energy: -0.052 local terms energy: -158.909887 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -15.965 Dist. restrs. and SS energy: 1.501 (S_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: 371 Temperature: 0.900000 Total energy: -794.639098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.639098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.044406 (E_RNA) where: Base-Base interactions energy: -557.940 where: short stacking energy: -210.516 Base-Backbone interact. energy: -2.756 local terms energy: -234.348551 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -57.093 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -795.236317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.236317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.873189 (E_RNA) where: Base-Base interactions energy: -562.499 where: short stacking energy: -212.218 Base-Backbone interact. energy: 0.076 local terms energy: -233.449674 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: 0.637 (S_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: 371 Temperature: 1.000000 Total energy: -772.472089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.472089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.878022 (E_RNA) where: Base-Base interactions energy: -524.708 where: short stacking energy: -214.697 Base-Backbone interact. energy: -0.974 local terms energy: -247.195548 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -73.040 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -665.464631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.464631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.946883 (E_RNA) where: Base-Base interactions energy: -448.616 where: short stacking energy: -187.706 Base-Backbone interact. energy: -1.700 local terms energy: -215.630326 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -622.503308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.503308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.832708 (E_RNA) where: Base-Base interactions energy: -406.312 where: short stacking energy: -178.033 Base-Backbone interact. energy: -0.018 local terms energy: -216.502685 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.329 (S_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: 371 Temperature: 1.150000 Total energy: -607.876742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.876742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.144438 (E_RNA) where: Base-Base interactions energy: -400.602 where: short stacking energy: -168.081 Base-Backbone interact. energy: 0.234 local terms energy: -207.776431 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -537.429079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.429079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.702498 (E_RNA) where: Base-Base interactions energy: -343.593 where: short stacking energy: -144.514 Base-Backbone interact. energy: -0.088 local terms energy: -194.021659 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -447.832257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.832257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.537819 (E_RNA) where: Base-Base interactions energy: -282.260 where: short stacking energy: -124.013 Base-Backbone interact. energy: -0.871 local terms energy: -165.406812 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -27.232 Dist. restrs. and SS energy: 0.706 (S_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: 371 Temperature: 1.300000 Total energy: -423.242621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.242621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.481227 (E_RNA) where: Base-Base interactions energy: -256.972 where: short stacking energy: -122.615 Base-Backbone interact. energy: -0.556 local terms energy: -165.952640 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. 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: -377.801609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.801609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.151814 (E_RNA) where: Base-Base interactions energy: -224.064 where: short stacking energy: -95.574 Base-Backbone interact. energy: 0.983 local terms energy: -155.070848 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.350 (S_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: 372 Temperature: 0.900000 Total energy: -813.730045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.730045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.170830 (E_RNA) where: Base-Base interactions energy: -560.406 where: short stacking energy: -211.972 Base-Backbone interact. energy: 0.898 local terms energy: -255.663322 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -57.578 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -799.624938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.624938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.124453 (E_RNA) where: Base-Base interactions energy: -558.261 where: short stacking energy: -219.727 Base-Backbone interact. energy: -0.655 local terms energy: -241.208359 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: 0.500 (S_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: 372 Temperature: 1.000000 Total energy: -763.844961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.844961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.237131 (E_RNA) where: Base-Base interactions energy: -532.232 where: short stacking energy: -226.684 Base-Backbone interact. energy: 0.281 local terms energy: -232.285458 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -69.852 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -675.461394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.461394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.098027 (E_RNA) where: Base-Base interactions energy: -439.836 where: short stacking energy: -186.471 Base-Backbone interact. energy: -0.779 local terms energy: -235.482360 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.637 (S_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: 372 Temperature: 1.100000 Total energy: -650.458613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.458613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.587979 (E_RNA) where: Base-Base interactions energy: -439.252 where: short stacking energy: -188.844 Base-Backbone interact. energy: -0.854 local terms energy: -210.482676 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.129 (S_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: 372 Temperature: 1.150000 Total energy: -582.490219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.490219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.811922 (E_RNA) where: Base-Base interactions energy: -378.162 where: short stacking energy: -162.993 Base-Backbone interact. energy: -1.199 local terms energy: -203.450761 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -518.890347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.890347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.029226 (E_RNA) where: Base-Base interactions energy: -341.345 where: short stacking energy: -146.329 Base-Backbone interact. energy: -1.968 local terms energy: -175.715970 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -28.955 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -451.025847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.025847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.199276 (E_RNA) where: Base-Base interactions energy: -275.263 where: short stacking energy: -137.827 Base-Backbone interact. energy: -0.144 local terms energy: -175.792848 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -29.590 Dist. restrs. and SS energy: 0.173 (S_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: 372 Temperature: 1.300000 Total energy: -421.829796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.829796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.882002 (E_RNA) where: Base-Base interactions energy: -239.578 where: short stacking energy: -108.619 Base-Backbone interact. energy: -0.924 local terms energy: -181.380198 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. 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: -417.295673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.295673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.125376 (E_RNA) where: Base-Base interactions energy: -250.112 where: short stacking energy: -114.909 Base-Backbone interact. energy: -1.246 local terms energy: -166.767110 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.830 (S_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: 373 Temperature: 0.900000 Total energy: -810.764428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.764428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.402183 (E_RNA) where: Base-Base interactions energy: -563.982 where: short stacking energy: -216.181 Base-Backbone interact. energy: -1.716 local terms energy: -245.704598 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -58.001 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -795.541808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.541808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.930627 (E_RNA) where: Base-Base interactions energy: -554.340 where: short stacking energy: -246.725 Base-Backbone interact. energy: 0.518 local terms energy: -242.108601 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -74.165 Dist. restrs. and SS energy: 0.389 (S_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: 373 Temperature: 1.000000 Total energy: -775.517212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.517212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.542173 (E_RNA) where: Base-Base interactions energy: -542.747 where: short stacking energy: -208.172 Base-Backbone interact. energy: -0.736 local terms energy: -232.058850 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -57.891 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -674.708452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.708452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.935086 (E_RNA) where: Base-Base interactions energy: -458.047 where: short stacking energy: -184.836 Base-Backbone interact. energy: 1.391 local terms energy: -218.279553 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -53.911 Dist. restrs. and SS energy: 0.227 (S_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: 373 Temperature: 1.100000 Total energy: -642.383878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.383878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.418715 (E_RNA) where: Base-Base interactions energy: -421.284 where: short stacking energy: -180.038 Base-Backbone interact. energy: 0.823 local terms energy: -221.956949 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: 0.035 (S_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: 373 Temperature: 1.150000 Total energy: -586.452332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.452332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.706555 (E_RNA) where: Base-Base interactions energy: -371.389 where: short stacking energy: -151.825 Base-Backbone interact. energy: 0.605 local terms energy: -215.922900 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -491.712845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.712845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.965910 (E_RNA) where: Base-Base interactions energy: -321.320 where: short stacking energy: -133.245 Base-Backbone interact. energy: 1.130 local terms energy: -171.776523 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -452.470499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.470499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.846046 (E_RNA) where: Base-Base interactions energy: -271.619 where: short stacking energy: -135.808 Base-Backbone interact. energy: 0.608 local terms energy: -181.835325 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -419.802113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.802113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.284952 (E_RNA) where: Base-Base interactions energy: -258.031 where: short stacking energy: -125.364 Base-Backbone interact. energy: 1.924 local terms energy: -166.177313 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -23.238 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. 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: -366.480378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.480378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.896445 (E_RNA) where: Base-Base interactions energy: -210.709 where: short stacking energy: -98.612 Base-Backbone interact. energy: -1.647 local terms energy: -154.540428 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.416 (S_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: 374 Temperature: 0.900000 Total energy: -804.506940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.506940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.775927 (E_RNA) where: Base-Base interactions energy: -568.751 where: short stacking energy: -211.104 Base-Backbone interact. energy: 1.632 local terms energy: -237.656425 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -57.046 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -801.642495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.642495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.930796 (E_RNA) where: Base-Base interactions energy: -540.816 where: short stacking energy: -229.219 Base-Backbone interact. energy: 0.204 local terms energy: -261.319347 where: bonds (distance) C4'-P energy: -52.381 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -57.912 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -65.097 Dist. restrs. and SS energy: 0.288 (S_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: 374 Temperature: 1.000000 Total energy: -791.577516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.577516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.645229 (E_RNA) where: Base-Base interactions energy: -541.322 where: short stacking energy: -204.435 Base-Backbone interact. energy: 0.606 local terms energy: -250.929790 where: bonds (distance) C4'-P energy: -55.909 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -58.085 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -690.583017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.583017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.349136 (E_RNA) where: Base-Base interactions energy: -460.504 where: short stacking energy: -178.716 Base-Backbone interact. energy: -0.526 local terms energy: -230.318816 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.766 (S_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: 374 Temperature: 1.100000 Total energy: -641.890738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.890738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.224695 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -187.664 Base-Backbone interact. energy: 0.560 local terms energy: -214.121793 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.334 (S_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: 374 Temperature: 1.150000 Total energy: -605.741309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.741309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.399672 (E_RNA) where: Base-Base interactions energy: -386.002 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.914 local terms energy: -219.483540 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -523.318954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.318954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.077825 (E_RNA) where: Base-Base interactions energy: -340.199 where: short stacking energy: -139.918 Base-Backbone interact. energy: 0.830 local terms energy: -184.709498 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -437.609181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.609181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.865543 (E_RNA) where: Base-Base interactions energy: -269.950 where: short stacking energy: -113.749 Base-Backbone interact. energy: -1.126 local terms energy: -166.789690 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -426.621928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.621928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.053764 (E_RNA) where: Base-Base interactions energy: -257.261 where: short stacking energy: -116.580 Base-Backbone interact. energy: 0.737 local terms energy: -170.529364 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. 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: -352.444264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.444264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.655460 (E_RNA) where: Base-Base interactions energy: -188.455 where: short stacking energy: -94.322 Base-Backbone interact. energy: -1.578 local terms energy: -162.622251 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 0.211 (S_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: 375 Temperature: 0.900000 Total energy: -813.765425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.765425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.966981 (E_RNA) where: Base-Base interactions energy: -559.444 where: short stacking energy: -228.143 Base-Backbone interact. energy: 1.744 local terms energy: -256.266262 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -59.304 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -60.054 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -790.765369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.765369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.163107 (E_RNA) where: Base-Base interactions energy: -541.697 where: short stacking energy: -233.121 Base-Backbone interact. energy: -0.567 local terms energy: -248.898700 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -66.656 Dist. restrs. and SS energy: 0.398 (S_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: 375 Temperature: 1.000000 Total energy: -752.414301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.414301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.300235 (E_RNA) where: Base-Base interactions energy: -525.593 where: short stacking energy: -203.672 Base-Backbone interact. energy: 0.849 local terms energy: -228.555583 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -688.940046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.940046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.679980 (E_RNA) where: Base-Base interactions energy: -471.074 where: short stacking energy: -202.213 Base-Backbone interact. energy: 0.371 local terms energy: -218.976512 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.740 (S_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: 375 Temperature: 1.100000 Total energy: -669.712671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.712671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.435610 (E_RNA) where: Base-Base interactions energy: -443.506 where: short stacking energy: -195.590 Base-Backbone interact. energy: -0.010 local terms energy: -226.919752 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -53.947 Dist. restrs. and SS energy: 0.723 (S_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: 375 Temperature: 1.150000 Total energy: -591.994635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.994635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.757744 (E_RNA) where: Base-Base interactions energy: -381.215 where: short stacking energy: -142.366 Base-Backbone interact. energy: -0.019 local terms energy: -211.524102 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -520.767691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.767691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.860202 (E_RNA) where: Base-Base interactions energy: -340.705 where: short stacking energy: -159.255 Base-Backbone interact. energy: 0.146 local terms energy: -180.300540 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -464.586190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.586190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.371560 (E_RNA) where: Base-Base interactions energy: -298.491 where: short stacking energy: -123.700 Base-Backbone interact. energy: 0.270 local terms energy: -167.149933 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -410.438459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.438459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.415224 (E_RNA) where: Base-Base interactions energy: -230.571 where: short stacking energy: -101.584 Base-Backbone interact. energy: -1.552 local terms energy: -184.292072 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. 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: -353.069912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.069912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.301654 (E_RNA) where: Base-Base interactions energy: -209.162 where: short stacking energy: -101.429 Base-Backbone interact. energy: -0.491 local terms energy: -143.648653 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -9.537 Dist. restrs. and SS energy: 0.232 (S_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: 376 Temperature: 0.900000 Total energy: -810.521195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.521195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.527497 (E_RNA) where: Base-Base interactions energy: -571.586 where: short stacking energy: -212.058 Base-Backbone interact. energy: -2.179 local terms energy: -236.762402 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -53.508 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -799.036128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.036128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.075558 (E_RNA) where: Base-Base interactions energy: -536.502 where: short stacking energy: -234.266 Base-Backbone interact. energy: -0.944 local terms energy: -261.629883 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -70.334 Dist. restrs. and SS energy: 0.039 (S_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: 376 Temperature: 1.000000 Total energy: -801.399267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.399267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.564528 (E_RNA) where: Base-Base interactions energy: -566.402 where: short stacking energy: -224.158 Base-Backbone interact. energy: -0.750 local terms energy: -234.412533 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -716.018998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.018998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.333299 (E_RNA) where: Base-Base interactions energy: -490.425 where: short stacking energy: -199.635 Base-Backbone interact. energy: 0.824 local terms energy: -226.732408 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: 0.314 (S_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: 376 Temperature: 1.100000 Total energy: -611.235546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.235546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.482778 (E_RNA) where: Base-Base interactions energy: -397.856 where: short stacking energy: -171.921 Base-Backbone interact. energy: 0.058 local terms energy: -213.684834 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -587.412783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.412783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.533350 (E_RNA) where: Base-Base interactions energy: -395.795 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.690 local terms energy: -191.048149 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. 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: -482.903118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.903118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.727898 (E_RNA) where: Base-Base interactions energy: -295.881 where: short stacking energy: -139.402 Base-Backbone interact. energy: -1.295 local terms energy: -186.551744 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -455.052503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.052503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.924277 (E_RNA) where: Base-Base interactions energy: -279.943 where: short stacking energy: -128.053 Base-Backbone interact. energy: -0.624 local terms energy: -175.357195 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -30.268 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -459.597835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.597835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.906988 (E_RNA) where: Base-Base interactions energy: -296.548 where: short stacking energy: -127.072 Base-Backbone interact. energy: 2.365 local terms energy: -168.724048 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -351.465364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.465364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.556401 (E_RNA) where: Base-Base interactions energy: -192.681 where: short stacking energy: -94.833 Base-Backbone interact. energy: -1.253 local terms energy: -158.623007 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 1.091 (S_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: 377 Temperature: 0.900000 Total energy: -813.082901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.082901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.116188 (E_RNA) where: Base-Base interactions energy: -569.939 where: short stacking energy: -210.667 Base-Backbone interact. energy: -2.713 local terms energy: -240.464373 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -62.643 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -786.522633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.522633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.807610 (E_RNA) where: Base-Base interactions energy: -549.756 where: short stacking energy: -205.753 Base-Backbone interact. energy: -2.562 local terms energy: -234.489515 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: 0.285 (S_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: 377 Temperature: 1.000000 Total energy: -793.424716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.424716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.658629 (E_RNA) where: Base-Base interactions energy: -532.289 where: short stacking energy: -244.122 Base-Backbone interact. energy: -1.487 local terms energy: -259.882691 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -69.800 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -702.461280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.461280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.923316 (E_RNA) where: Base-Base interactions energy: -482.741 where: short stacking energy: -195.539 Base-Backbone interact. energy: 1.001 local terms energy: -221.183363 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.462 (S_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: 377 Temperature: 1.100000 Total energy: -610.846040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.846040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.155794 (E_RNA) where: Base-Base interactions energy: -400.272 where: short stacking energy: -174.122 Base-Backbone interact. energy: -1.540 local terms energy: -209.343560 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -581.294622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.294622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.911820 (E_RNA) where: Base-Base interactions energy: -390.047 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.806 local terms energy: -191.059132 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. 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: -484.252927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.252927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.817075 (E_RNA) where: Base-Base interactions energy: -302.786 where: short stacking energy: -130.596 Base-Backbone interact. energy: -1.312 local terms energy: -180.718868 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -507.538877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.538877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.717051 (E_RNA) where: Base-Base interactions energy: -315.023 where: short stacking energy: -149.253 Base-Backbone interact. energy: -1.662 local terms energy: -192.032446 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -437.462308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.462308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.691832 (E_RNA) where: Base-Base interactions energy: -268.289 where: short stacking energy: -111.377 Base-Backbone interact. energy: 3.860 local terms energy: -174.262822 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -310.578314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.578314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.610137 (E_RNA) where: Base-Base interactions energy: -169.247 where: short stacking energy: -79.773 Base-Backbone interact. energy: 1.536 local terms energy: -143.898690 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -829.222923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.222923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.494283 (E_RNA) where: Base-Base interactions energy: -566.019 where: short stacking energy: -222.284 Base-Backbone interact. energy: -3.284 local terms energy: -260.191698 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -63.403 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -791.542346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.542346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.457511 (E_RNA) where: Base-Base interactions energy: -556.920 where: short stacking energy: -211.759 Base-Backbone interact. energy: 0.609 local terms energy: -236.146452 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: 0.915 (S_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: 378 Temperature: 1.000000 Total energy: -758.757375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.757375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.863796 (E_RNA) where: Base-Base interactions energy: -520.711 where: short stacking energy: -221.565 Base-Backbone interact. energy: -0.549 local terms energy: -237.604385 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -63.776 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -717.339583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.339583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.446164 (E_RNA) where: Base-Base interactions energy: -491.050 where: short stacking energy: -202.972 Base-Backbone interact. energy: 0.853 local terms energy: -227.249655 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -589.691963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.691963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.839601 (E_RNA) where: Base-Base interactions energy: -384.960 where: short stacking energy: -167.097 Base-Backbone interact. energy: -1.081 local terms energy: -203.799030 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 0.148 (S_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: 378 Temperature: 1.150000 Total energy: -594.441027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.441027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.545200 (E_RNA) where: Base-Base interactions energy: -405.444 where: short stacking energy: -187.124 Base-Backbone interact. energy: 5.588 local terms energy: -194.688743 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. 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: -468.935676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.935676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.400980 (E_RNA) where: Base-Base interactions energy: -280.674 where: short stacking energy: -119.752 Base-Backbone interact. energy: 0.086 local terms energy: -188.813146 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -452.831435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.831435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.215825 (E_RNA) where: Base-Base interactions energy: -271.869 where: short stacking energy: -118.005 Base-Backbone interact. energy: 0.125 local terms energy: -181.471799 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -424.814406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.814406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.848466 (E_RNA) where: Base-Base interactions energy: -258.649 where: short stacking energy: -113.582 Base-Backbone interact. energy: -0.808 local terms energy: -165.391618 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. 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: -307.985997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.985997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.278819 (E_RNA) where: Base-Base interactions energy: -183.970 where: short stacking energy: -82.245 Base-Backbone interact. energy: -0.390 local terms energy: -124.918889 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -2.422 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -825.849260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.849260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.377702 (E_RNA) where: Base-Base interactions energy: -563.959 where: short stacking energy: -211.727 Base-Backbone interact. energy: 0.156 local terms energy: -262.574539 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -59.414 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -62.989 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -798.859886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.859886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.808563 (E_RNA) where: Base-Base interactions energy: -552.566 where: short stacking energy: -217.623 Base-Backbone interact. energy: -2.511 local terms energy: -244.731259 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -57.994 Dist. restrs. and SS energy: 0.949 (S_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: 379 Temperature: 1.000000 Total energy: -729.069760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.069760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.893356 (E_RNA) where: Base-Base interactions energy: -500.009 where: short stacking energy: -187.041 Base-Backbone interact. energy: -1.120 local terms energy: -228.764610 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -57.937 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -58.328 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -716.085627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.085627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.257652 (E_RNA) where: Base-Base interactions energy: -479.672 where: short stacking energy: -178.847 Base-Backbone interact. energy: 2.873 local terms energy: -239.458684 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -606.839206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.839206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.437018 (E_RNA) where: Base-Base interactions energy: -387.383 where: short stacking energy: -167.635 Base-Backbone interact. energy: 0.770 local terms energy: -220.823344 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.598 (S_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: 379 Temperature: 1.150000 Total energy: -594.769859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.769859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.191516 (E_RNA) where: Base-Base interactions energy: -386.092 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.671 local terms energy: -208.429345 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. 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: -461.489865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.489865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.044739 (E_RNA) where: Base-Base interactions energy: -276.848 where: short stacking energy: -118.420 Base-Backbone interact. energy: -1.040 local terms energy: -184.157563 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -450.148427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.148427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.434282 (E_RNA) where: Base-Base interactions energy: -279.603 where: short stacking energy: -124.137 Base-Backbone interact. energy: -2.442 local terms energy: -168.389258 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -435.729847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.729847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.275885 (E_RNA) where: Base-Base interactions energy: -272.874 where: short stacking energy: -125.562 Base-Backbone interact. energy: 2.009 local terms energy: -165.410584 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. 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: -349.827767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.827767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.725616 (E_RNA) where: Base-Base interactions energy: -189.257 where: short stacking energy: -94.121 Base-Backbone interact. energy: -2.020 local terms energy: -161.448217 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -9.073 Dist. restrs. and SS energy: 2.898 (S_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: 380 Temperature: 0.900000 Total energy: -797.513810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.513810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.055828 (E_RNA) where: Base-Base interactions energy: -571.677 where: short stacking energy: -214.667 Base-Backbone interact. energy: 0.126 local terms energy: -226.505070 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -803.156313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.156313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.237871 (E_RNA) where: Base-Base interactions energy: -569.364 where: short stacking energy: -232.332 Base-Backbone interact. energy: 0.870 local terms energy: -234.744027 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -61.732 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -734.767767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.767767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.622333 (E_RNA) where: Base-Base interactions energy: -507.189 where: short stacking energy: -204.082 Base-Backbone interact. energy: -0.098 local terms energy: -228.335234 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -55.278 Dist. restrs. and SS energy: 0.855 (S_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: 380 Temperature: 1.050000 Total energy: -721.242326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.242326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.293605 (E_RNA) where: Base-Base interactions energy: -497.972 where: short stacking energy: -205.158 Base-Backbone interact. energy: -0.311 local terms energy: -223.011053 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -60.591 Dist. restrs. and SS energy: 0.051 (S_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: 380 Temperature: 1.100000 Total energy: -640.673096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.673096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.107850 (E_RNA) where: Base-Base interactions energy: -415.910 where: short stacking energy: -188.721 Base-Backbone interact. energy: -0.314 local terms energy: -224.884301 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -570.165952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.165952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.425828 (E_RNA) where: Base-Base interactions energy: -378.151 where: short stacking energy: -147.351 Base-Backbone interact. energy: 0.140 local terms energy: -192.414051 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -484.838704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.838704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.014242 (E_RNA) where: Base-Base interactions energy: -314.217 where: short stacking energy: -140.134 Base-Backbone interact. energy: -0.059 local terms energy: -170.738095 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -458.355250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.355250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.451737 (E_RNA) where: Base-Base interactions energy: -278.047 where: short stacking energy: -125.642 Base-Backbone interact. energy: -1.074 local terms energy: -179.330999 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -410.590277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.590277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.729560 (E_RNA) where: Base-Base interactions energy: -264.228 where: short stacking energy: -122.554 Base-Backbone interact. energy: -3.940 local terms energy: -142.561443 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -339.921643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.921643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.009808 (E_RNA) where: Base-Base interactions energy: -188.286 where: short stacking energy: -86.585 Base-Backbone interact. energy: 1.659 local terms energy: -154.382685 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -12.554 Dist. restrs. and SS energy: 1.088 (S_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: 381 Temperature: 0.900000 Total energy: -812.672887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.672887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.111353 (E_RNA) where: Base-Base interactions energy: -563.155 where: short stacking energy: -211.886 Base-Backbone interact. energy: -0.838 local terms energy: -249.117586 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -56.011 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -791.147539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.147539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.596579 (E_RNA) where: Base-Base interactions energy: -542.175 where: short stacking energy: -221.592 Base-Backbone interact. energy: -1.457 local terms energy: -247.964408 where: bonds (distance) C4'-P energy: -53.530 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -58.344 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -55.302 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. 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: -745.705213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.705213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.820948 (E_RNA) where: Base-Base interactions energy: -515.404 where: short stacking energy: -211.941 Base-Backbone interact. energy: -1.074 local terms energy: -229.343038 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -57.264 Dist. restrs. and SS energy: 0.116 (S_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: 381 Temperature: 1.050000 Total energy: -707.781926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.781926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.156267 (E_RNA) where: Base-Base interactions energy: -481.554 where: short stacking energy: -212.405 Base-Backbone interact. energy: -0.960 local terms energy: -225.642520 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -68.649 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -653.007125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.007125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.484110 (E_RNA) where: Base-Base interactions energy: -442.591 where: short stacking energy: -178.750 Base-Backbone interact. energy: 1.349 local terms energy: -212.242736 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -573.234473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.234473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.988025 (E_RNA) where: Base-Base interactions energy: -375.275 where: short stacking energy: -168.675 Base-Backbone interact. energy: -1.938 local terms energy: -196.774380 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -493.819073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.819073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.582793 (E_RNA) where: Base-Base interactions energy: -310.919 where: short stacking energy: -130.118 Base-Backbone interact. energy: -2.428 local terms energy: -181.235622 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -476.410445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.410445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.764650 (E_RNA) where: Base-Base interactions energy: -294.870 where: short stacking energy: -117.102 Base-Backbone interact. energy: -0.816 local terms energy: -181.078065 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -403.588406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.588406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.483697 (E_RNA) where: Base-Base interactions energy: -248.233 where: short stacking energy: -116.225 Base-Backbone interact. energy: -0.133 local terms energy: -157.117301 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -21.750 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -340.460557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.460557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.216030 (E_RNA) where: Base-Base interactions energy: -176.825 where: short stacking energy: -83.433 Base-Backbone interact. energy: -3.463 local terms energy: -160.927517 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -8.519 Dist. restrs. and SS energy: 0.755 (S_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: 382 Temperature: 0.900000 Total energy: -816.563970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.563970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.730679 (E_RNA) where: Base-Base interactions energy: -568.897 where: short stacking energy: -216.220 Base-Backbone interact. energy: -3.032 local terms energy: -244.801175 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -63.520 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -786.387061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.387061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.468328 (E_RNA) where: Base-Base interactions energy: -552.048 where: short stacking energy: -225.805 Base-Backbone interact. energy: -1.344 local terms energy: -233.075770 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -57.037 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. 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: -751.181011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.181011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.931001 (E_RNA) where: Base-Base interactions energy: -520.066 where: short stacking energy: -205.186 Base-Backbone interact. energy: -1.564 local terms energy: -230.301253 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -54.166 Dist. restrs. and SS energy: 0.750 (S_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: 382 Temperature: 1.050000 Total energy: -685.051827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.051827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.264596 (E_RNA) where: Base-Base interactions energy: -453.556 where: short stacking energy: -205.799 Base-Backbone interact. energy: -2.538 local terms energy: -229.170642 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -59.825 Dist. restrs. and SS energy: 0.213 (S_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: 382 Temperature: 1.100000 Total energy: -606.588637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.588637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.535668 (E_RNA) where: Base-Base interactions energy: -405.792 where: short stacking energy: -170.962 Base-Backbone interact. energy: 1.051 local terms energy: -202.794365 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.947 (S_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: 382 Temperature: 1.150000 Total energy: -596.818627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.818627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.177967 (E_RNA) where: Base-Base interactions energy: -389.196 where: short stacking energy: -160.813 Base-Backbone interact. energy: -2.736 local terms energy: -205.246155 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -495.052978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.052978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.116601 (E_RNA) where: Base-Base interactions energy: -307.496 where: short stacking energy: -149.768 Base-Backbone interact. energy: -0.757 local terms energy: -187.863677 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -446.825494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.825494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.954263 (E_RNA) where: Base-Base interactions energy: -286.810 where: short stacking energy: -122.396 Base-Backbone interact. energy: 1.260 local terms energy: -161.404010 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -418.321986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.321986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.954477 (E_RNA) where: Base-Base interactions energy: -259.373 where: short stacking energy: -106.795 Base-Backbone interact. energy: -2.602 local terms energy: -156.979307 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -16.353 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. 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: -341.620990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.620990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.838579 (E_RNA) where: Base-Base interactions energy: -208.805 where: short stacking energy: -100.423 Base-Backbone interact. energy: -0.792 local terms energy: -132.241721 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -10.717 Dist. restrs. and SS energy: 0.218 (S_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: 383 Temperature: 0.900000 Total energy: -814.970467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.970467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.221438 (E_RNA) where: Base-Base interactions energy: -552.266 where: short stacking energy: -208.573 Base-Backbone interact. energy: 0.125 local terms energy: -263.080462 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -63.412 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. 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: -784.080173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.080173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.506008 (E_RNA) where: Base-Base interactions energy: -540.565 where: short stacking energy: -222.146 Base-Backbone interact. energy: 1.381 local terms energy: -245.322855 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -62.966 Dist. restrs. and SS energy: 0.426 (S_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: 383 Temperature: 1.000000 Total energy: -770.662554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.662554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.916524 (E_RNA) where: Base-Base interactions energy: -526.313 where: short stacking energy: -217.632 Base-Backbone interact. energy: -2.202 local terms energy: -242.402231 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -60.343 Dist. restrs. and SS energy: 0.254 (S_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: 383 Temperature: 1.050000 Total energy: -712.471487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.471487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.478158 (E_RNA) where: Base-Base interactions energy: -474.035 where: short stacking energy: -184.192 Base-Backbone interact. energy: -1.956 local terms energy: -237.487299 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -56.282 Dist. restrs. and SS energy: 1.007 (S_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: 383 Temperature: 1.100000 Total energy: -624.781761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.781761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.212928 (E_RNA) where: Base-Base interactions energy: -423.078 where: short stacking energy: -179.460 Base-Backbone interact. energy: 0.134 local terms energy: -202.269053 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -55.022 Dist. restrs. and SS energy: 0.431 (S_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: 383 Temperature: 1.150000 Total energy: -570.896126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.896126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.648950 (E_RNA) where: Base-Base interactions energy: -357.879 where: short stacking energy: -132.887 Base-Backbone interact. energy: 3.710 local terms energy: -217.479505 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -479.876127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.876127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.760202 (E_RNA) where: Base-Base interactions energy: -303.664 where: short stacking energy: -120.802 Base-Backbone interact. energy: -1.994 local terms energy: -175.101964 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -476.802988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.802988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.657433 (E_RNA) where: Base-Base interactions energy: -310.540 where: short stacking energy: -136.186 Base-Backbone interact. energy: 0.107 local terms energy: -167.224482 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -463.977238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.977238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.738551 (E_RNA) where: Base-Base interactions energy: -281.031 where: short stacking energy: -98.565 Base-Backbone interact. energy: -0.963 local terms energy: -182.744985 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. 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: -362.101131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.101131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.369706 (E_RNA) where: Base-Base interactions energy: -210.287 where: short stacking energy: -92.520 Base-Backbone interact. energy: 1.652 local terms energy: -153.734977 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -11.699 Dist. restrs. and SS energy: 0.269 (S_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: 384 Temperature: 0.900000 Total energy: -817.016599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.016599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.400931 (E_RNA) where: Base-Base interactions energy: -563.503 where: short stacking energy: -239.165 Base-Backbone interact. energy: -1.768 local terms energy: -252.130050 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -65.611 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -792.551937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.551937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.767852 (E_RNA) where: Base-Base interactions energy: -553.249 where: short stacking energy: -205.100 Base-Backbone interact. energy: -2.985 local terms energy: -236.533810 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -61.152 Dist. restrs. and SS energy: 0.216 (S_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: 384 Temperature: 1.000000 Total energy: -730.881465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.881465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.329478 (E_RNA) where: Base-Base interactions energy: -498.100 where: short stacking energy: -214.699 Base-Backbone interact. energy: -0.814 local terms energy: -232.415135 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -61.094 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -750.099500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.099500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.322740 (E_RNA) where: Base-Base interactions energy: -533.780 where: short stacking energy: -192.714 Base-Backbone interact. energy: -2.289 local terms energy: -214.253838 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.223 (S_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: 384 Temperature: 1.100000 Total energy: -599.021221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.021221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.752220 (E_RNA) where: Base-Base interactions energy: -406.701 where: short stacking energy: -167.154 Base-Backbone interact. energy: 1.202 local terms energy: -194.253954 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 0.731 (S_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: 384 Temperature: 1.150000 Total energy: -623.632627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.632627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.010732 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -190.340 Base-Backbone interact. energy: -0.337 local terms energy: -197.049462 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -521.899482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.899482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.288821 (E_RNA) where: Base-Base interactions energy: -343.417 where: short stacking energy: -142.974 Base-Backbone interact. energy: 1.068 local terms energy: -179.939888 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -475.607356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.607356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.363570 (E_RNA) where: Base-Base interactions energy: -294.726 where: short stacking energy: -123.121 Base-Backbone interact. energy: -0.590 local terms energy: -181.047438 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -416.659909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.659909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.740306 (E_RNA) where: Base-Base interactions energy: -261.158 where: short stacking energy: -118.641 Base-Backbone interact. energy: 0.705 local terms energy: -161.287364 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -356.353940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.353940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.526325 (E_RNA) where: Base-Base interactions energy: -184.358 where: short stacking energy: -79.819 Base-Backbone interact. energy: -0.463 local terms energy: -171.705287 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 0.172 (S_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: 385 Temperature: 0.900000 Total energy: -812.483789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.483789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.719363 (E_RNA) where: Base-Base interactions energy: -564.678 where: short stacking energy: -239.705 Base-Backbone interact. energy: 1.081 local terms energy: -249.122895 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -68.072 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -776.969044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.969044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.996391 (E_RNA) where: Base-Base interactions energy: -529.350 where: short stacking energy: -200.823 Base-Backbone interact. energy: -1.869 local terms energy: -246.776665 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -56.310 Dist. restrs. and SS energy: 1.027 (S_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: 385 Temperature: 1.000000 Total energy: -745.621105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.621105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.724770 (E_RNA) where: Base-Base interactions energy: -494.872 where: short stacking energy: -218.577 Base-Backbone interact. energy: -5.955 local terms energy: -244.898160 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -758.953453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.953453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.049201 (E_RNA) where: Base-Base interactions energy: -541.905 where: short stacking energy: -198.034 Base-Backbone interact. energy: 0.191 local terms energy: -217.335383 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -53.695 Dist. restrs. and SS energy: 0.096 (S_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: 385 Temperature: 1.100000 Total energy: -628.735189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.735189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.271962 (E_RNA) where: Base-Base interactions energy: -414.494 where: short stacking energy: -182.616 Base-Backbone interact. energy: 0.936 local terms energy: -215.713389 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.537 (S_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: 385 Temperature: 1.150000 Total energy: -616.164319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.164319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.715385 (E_RNA) where: Base-Base interactions energy: -405.024 where: short stacking energy: -168.574 Base-Backbone interact. energy: 1.841 local terms energy: -213.532256 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. 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: -523.120363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.120363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.186195 (E_RNA) where: Base-Base interactions energy: -332.964 where: short stacking energy: -142.812 Base-Backbone interact. energy: -1.131 local terms energy: -189.091322 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -441.050569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.050569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.337204 (E_RNA) where: Base-Base interactions energy: -281.965 where: short stacking energy: -127.532 Base-Backbone interact. energy: -0.997 local terms energy: -158.375472 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -424.005357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.005357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.046731 (E_RNA) where: Base-Base interactions energy: -242.509 where: short stacking energy: -106.888 Base-Backbone interact. energy: 0.422 local terms energy: -182.959623 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -337.319641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.319641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.740069 (E_RNA) where: Base-Base interactions energy: -181.856 where: short stacking energy: -88.592 Base-Backbone interact. energy: -1.101 local terms energy: -154.783460 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -15.426 Dist. restrs. and SS energy: 0.420 (S_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: 386 Temperature: 0.900000 Total energy: -808.347061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.347061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.410595 (E_RNA) where: Base-Base interactions energy: -564.868 where: short stacking energy: -214.508 Base-Backbone interact. energy: -1.018 local terms energy: -242.524571 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -807.561634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.561634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.849224 (E_RNA) where: Base-Base interactions energy: -551.349 where: short stacking energy: -217.712 Base-Backbone interact. energy: -0.656 local terms energy: -255.844443 where: bonds (distance) C4'-P energy: -51.826 bonds (distance) P-C4' energy: -56.610 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -66.259 Dist. restrs. and SS energy: 0.288 (S_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: 386 Temperature: 1.000000 Total energy: -762.286926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.286926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.583461 (E_RNA) where: Base-Base interactions energy: -536.836 where: short stacking energy: -207.538 Base-Backbone interact. energy: 1.864 local terms energy: -227.610614 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.297 (S_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: 386 Temperature: 1.050000 Total energy: -708.565977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.565977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.664003 (E_RNA) where: Base-Base interactions energy: -468.397 where: short stacking energy: -195.731 Base-Backbone interact. energy: 1.045 local terms energy: -241.311266 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -58.411 Dist. restrs. and SS energy: 0.098 (S_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: 386 Temperature: 1.100000 Total energy: -665.954979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.954979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.224760 (E_RNA) where: Base-Base interactions energy: -443.024 where: short stacking energy: -182.354 Base-Backbone interact. energy: 0.283 local terms energy: -223.484021 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 0.270 (S_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: 386 Temperature: 1.150000 Total energy: -602.666284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.666284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.963773 (E_RNA) where: Base-Base interactions energy: -396.319 where: short stacking energy: -173.690 Base-Backbone interact. energy: -0.938 local terms energy: -205.707277 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -473.363460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.363460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.695603 (E_RNA) where: Base-Base interactions energy: -281.980 where: short stacking energy: -139.273 Base-Backbone interact. energy: -1.812 local terms energy: -189.903378 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -467.765606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.765606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.868687 (E_RNA) where: Base-Base interactions energy: -299.404 where: short stacking energy: -138.794 Base-Backbone interact. energy: 1.720 local terms energy: -170.185029 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -28.462 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -422.436765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.436765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.525927 (E_RNA) where: Base-Base interactions energy: -257.623 where: short stacking energy: -121.072 Base-Backbone interact. energy: 0.637 local terms energy: -165.539521 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -313.787757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.787757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.717341 (E_RNA) where: Base-Base interactions energy: -177.612 where: short stacking energy: -99.574 Base-Backbone interact. energy: -0.826 local terms energy: -137.278684 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -11.859 Dist. restrs. and SS energy: 1.930 (S_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: 387 Temperature: 0.900000 Total energy: -803.972326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.972326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.258498 (E_RNA) where: Base-Base interactions energy: -569.365 where: short stacking energy: -215.307 Base-Backbone interact. energy: -2.178 local terms energy: -232.715051 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -55.075 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -799.586644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.586644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.389516 (E_RNA) where: Base-Base interactions energy: -554.296 where: short stacking energy: -221.738 Base-Backbone interact. energy: 1.262 local terms energy: -247.355586 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -64.014 Dist. restrs. and SS energy: 0.803 (S_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: 387 Temperature: 1.000000 Total energy: -763.146011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.146011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.768562 (E_RNA) where: Base-Base interactions energy: -529.072 where: short stacking energy: -204.019 Base-Backbone interact. energy: -1.374 local terms energy: -233.322410 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: 0.623 (S_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: 387 Temperature: 1.050000 Total energy: -687.813606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.813606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.102728 (E_RNA) where: Base-Base interactions energy: -464.647 where: short stacking energy: -192.279 Base-Backbone interact. energy: -1.689 local terms energy: -221.766471 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -59.433 Dist. restrs. and SS energy: 0.289 (S_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: 387 Temperature: 1.100000 Total energy: -691.573976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.573976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.027236 (E_RNA) where: Base-Base interactions energy: -471.907 where: short stacking energy: -212.295 Base-Backbone interact. energy: 0.072 local terms energy: -220.192264 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: 0.453 (S_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: 387 Temperature: 1.150000 Total energy: -611.563072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.563072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.829536 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -162.428 Base-Backbone interact. energy: 1.866 local terms energy: -198.083504 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -439.765816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.765816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.157414 (E_RNA) where: Base-Base interactions energy: -253.907 where: short stacking energy: -121.048 Base-Backbone interact. energy: -2.043 local terms energy: -184.208117 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -461.512288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.512288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.309092 (E_RNA) where: Base-Base interactions energy: -291.483 where: short stacking energy: -143.547 Base-Backbone interact. energy: 0.409 local terms energy: -171.235278 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -414.439795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.439795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.739383 (E_RNA) where: Base-Base interactions energy: -250.794 where: short stacking energy: -129.871 Base-Backbone interact. energy: -0.686 local terms energy: -164.259782 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -367.301439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.301439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.812273 (E_RNA) where: Base-Base interactions energy: -210.355 where: short stacking energy: -103.505 Base-Backbone interact. energy: -1.255 local terms energy: -156.202857 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -9.259 Dist. restrs. and SS energy: 0.511 (S_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: 388 Temperature: 0.900000 Total energy: -798.391982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.391982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.560100 (E_RNA) where: Base-Base interactions energy: -554.862 where: short stacking energy: -205.483 Base-Backbone interact. energy: -2.883 local terms energy: -240.814857 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -56.719 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -779.581988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.581988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.016275 (E_RNA) where: Base-Base interactions energy: -554.296 where: short stacking energy: -226.574 Base-Backbone interact. energy: 0.261 local terms energy: -226.980930 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -58.714 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -718.713706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.713706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.737629 (E_RNA) where: Base-Base interactions energy: -483.632 where: short stacking energy: -189.064 Base-Backbone interact. energy: -0.850 local terms energy: -234.255593 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -53.846 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -741.587072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.587072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.796529 (E_RNA) where: Base-Base interactions energy: -492.090 where: short stacking energy: -198.769 Base-Backbone interact. energy: 0.881 local terms energy: -250.587982 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -54.311 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -58.881 Dist. restrs. and SS energy: 0.209 (S_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: -658.081969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.081969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.088996 (E_RNA) where: Base-Base interactions energy: -450.937 where: short stacking energy: -187.798 Base-Backbone interact. energy: 2.294 local terms energy: -209.446125 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -603.258554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.258554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.491355 (E_RNA) where: Base-Base interactions energy: -397.656 where: short stacking energy: -171.709 Base-Backbone interact. energy: -1.659 local terms energy: -204.176324 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. 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: -484.549072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.549072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.697974 (E_RNA) where: Base-Base interactions energy: -302.683 where: short stacking energy: -130.544 Base-Backbone interact. energy: -0.556 local terms energy: -181.459195 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -444.743569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.743569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.917680 (E_RNA) where: Base-Base interactions energy: -262.366 where: short stacking energy: -128.379 Base-Backbone interact. energy: 0.039 local terms energy: -182.590633 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -387.221319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.221319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.961834 (E_RNA) where: Base-Base interactions energy: -231.462 where: short stacking energy: -102.452 Base-Backbone interact. energy: 0.337 local terms energy: -156.836801 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -378.356689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.356689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.454018 (E_RNA) where: Base-Base interactions energy: -233.027 where: short stacking energy: -118.084 Base-Backbone interact. energy: -0.987 local terms energy: -148.440296 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -10.865 Dist. restrs. and SS energy: 4.097 (S_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: 389 Temperature: 0.900000 Total energy: -806.794100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.794100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.412039 (E_RNA) where: Base-Base interactions energy: -557.527 where: short stacking energy: -212.019 Base-Backbone interact. energy: -0.869 local terms energy: -249.015910 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -58.904 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -58.630 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -792.250498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.250498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.863387 (E_RNA) where: Base-Base interactions energy: -558.059 where: short stacking energy: -231.299 Base-Backbone interact. energy: -0.257 local terms energy: -234.547365 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -60.484 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -715.176458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.176458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.290531 (E_RNA) where: Base-Base interactions energy: -492.036 where: short stacking energy: -190.411 Base-Backbone interact. energy: -2.196 local terms energy: -221.058907 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -731.777742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.777742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.493428 (E_RNA) where: Base-Base interactions energy: -501.029 where: short stacking energy: -198.831 Base-Backbone interact. energy: -1.971 local terms energy: -229.493517 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -54.059 Dist. restrs. and SS energy: 0.716 (S_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: -653.559100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.559100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.102837 (E_RNA) where: Base-Base interactions energy: -435.179 where: short stacking energy: -187.268 Base-Backbone interact. energy: -1.986 local terms energy: -216.937714 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -619.756591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.756591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.199063 (E_RNA) where: Base-Base interactions energy: -421.529 where: short stacking energy: -174.248 Base-Backbone interact. energy: 2.489 local terms energy: -201.159287 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. 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: -496.735061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.735061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.436957 (E_RNA) where: Base-Base interactions energy: -309.715 where: short stacking energy: -138.698 Base-Backbone interact. energy: -0.571 local terms energy: -187.151506 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -460.630931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.630931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.256303 (E_RNA) where: Base-Base interactions energy: -278.192 where: short stacking energy: -132.129 Base-Backbone interact. energy: -0.534 local terms energy: -183.530815 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. 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: -377.677469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.677469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.650213 (E_RNA) where: Base-Base interactions energy: -219.233 where: short stacking energy: -86.871 Base-Backbone interact. energy: 0.795 local terms energy: -160.212860 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -402.942054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.942054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.380157 (E_RNA) where: Base-Base interactions energy: -257.901 where: short stacking energy: -118.293 Base-Backbone interact. energy: -2.379 local terms energy: -143.100318 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 0.438 (S_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: 390 Temperature: 0.900000 Total energy: -808.481078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.481078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.923948 (E_RNA) where: Base-Base interactions energy: -558.403 where: short stacking energy: -210.875 Base-Backbone interact. energy: -1.427 local terms energy: -249.093496 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -62.401 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -756.580593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.580593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.549227 (E_RNA) where: Base-Base interactions energy: -520.989 where: short stacking energy: -227.830 Base-Backbone interact. energy: 5.048 local terms energy: -241.607687 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -57.131 Dist. restrs. and SS energy: 0.969 (S_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: 390 Temperature: 1.000000 Total energy: -756.388532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.388532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.588253 (E_RNA) where: Base-Base interactions energy: -522.076 where: short stacking energy: -207.516 Base-Backbone interact. energy: -0.418 local terms energy: -234.093986 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -55.221 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -58.412 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -688.690316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.690316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.231611 (E_RNA) where: Base-Base interactions energy: -477.244 where: short stacking energy: -179.785 Base-Backbone interact. energy: -1.071 local terms energy: -210.916303 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.541 (S_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: 390 Temperature: 1.100000 Total energy: -643.388250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.388250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.877916 (E_RNA) where: Base-Base interactions energy: -422.404 where: short stacking energy: -181.138 Base-Backbone interact. energy: -1.556 local terms energy: -219.917767 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.490 (S_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: 390 Temperature: 1.150000 Total energy: -606.177141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.177141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.268728 (E_RNA) where: Base-Base interactions energy: -391.869 where: short stacking energy: -167.232 Base-Backbone interact. energy: 4.047 local terms energy: -218.446477 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. 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: -497.820055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.820055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.003152 (E_RNA) where: Base-Base interactions energy: -296.251 where: short stacking energy: -135.746 Base-Backbone interact. energy: -1.516 local terms energy: -200.235966 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -473.670772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.670772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.001879 (E_RNA) where: Base-Base interactions energy: -309.051 where: short stacking energy: -132.564 Base-Backbone interact. energy: 2.356 local terms energy: -167.306738 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -461.088662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.088662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.395263 (E_RNA) where: Base-Base interactions energy: -275.790 where: short stacking energy: -126.959 Base-Backbone interact. energy: -2.143 local terms energy: -183.462375 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -340.611993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.611993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.386421 (E_RNA) where: Base-Base interactions energy: -206.013 where: short stacking energy: -105.821 Base-Backbone interact. energy: 0.244 local terms energy: -135.617338 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -8.799 Dist. restrs. and SS energy: 0.774 (S_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: 391 Temperature: 0.900000 Total energy: -803.751098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.751098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.482106 (E_RNA) where: Base-Base interactions energy: -556.445 where: short stacking energy: -221.867 Base-Backbone interact. energy: -0.281 local terms energy: -247.756035 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. 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: -769.070829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.070829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.436109 (E_RNA) where: Base-Base interactions energy: -534.683 where: short stacking energy: -221.258 Base-Backbone interact. energy: -0.590 local terms energy: -234.162836 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -59.919 Dist. restrs. and SS energy: 0.365 (S_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: 391 Temperature: 1.000000 Total energy: -756.114260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.114260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.859746 (E_RNA) where: Base-Base interactions energy: -518.812 where: short stacking energy: -208.052 Base-Backbone interact. energy: -2.464 local terms energy: -235.583878 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -58.287 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -698.303030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.303030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.029032 (E_RNA) where: Base-Base interactions energy: -470.621 where: short stacking energy: -191.641 Base-Backbone interact. energy: 0.927 local terms energy: -229.335488 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.726 (S_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: 391 Temperature: 1.100000 Total energy: -629.621157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.621157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.266214 (E_RNA) where: Base-Base interactions energy: -409.293 where: short stacking energy: -176.492 Base-Backbone interact. energy: 0.774 local terms energy: -221.747494 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.645 (S_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: 391 Temperature: 1.150000 Total energy: -608.850121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.850121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.343328 (E_RNA) where: Base-Base interactions energy: -395.683 where: short stacking energy: -170.394 Base-Backbone interact. energy: 0.189 local terms energy: -213.849603 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. 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: -486.761868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.761868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.300996 (E_RNA) where: Base-Base interactions energy: -326.562 where: short stacking energy: -130.005 Base-Backbone interact. energy: 0.379 local terms energy: -161.117254 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -451.265755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.265755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.259129 (E_RNA) where: Base-Base interactions energy: -270.874 where: short stacking energy: -114.786 Base-Backbone interact. energy: -0.671 local terms energy: -180.714252 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -430.801222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.801222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.091600 (E_RNA) where: Base-Base interactions energy: -260.133 where: short stacking energy: -112.243 Base-Backbone interact. energy: 2.824 local terms energy: -173.782683 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -341.108593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.108593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.319414 (E_RNA) where: Base-Base interactions energy: -183.281 where: short stacking energy: -85.251 Base-Backbone interact. energy: -0.443 local terms energy: -157.595474 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -778.825111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.825111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.086263 (E_RNA) where: Base-Base interactions energy: -537.934 where: short stacking energy: -217.612 Base-Backbone interact. energy: -0.300 local terms energy: -240.852573 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -58.772 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -64.196 Dist. restrs. and SS energy: 0.261 (S_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: 392 Temperature: 0.950000 Total energy: -789.422316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.422316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.270138 (E_RNA) where: Base-Base interactions energy: -550.078 where: short stacking energy: -219.633 Base-Backbone interact. energy: -0.483 local terms energy: -239.708715 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -53.922 Dist. restrs. and SS energy: 0.848 (S_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: 392 Temperature: 1.000000 Total energy: -772.587898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.587898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.942043 (E_RNA) where: Base-Base interactions energy: -537.526 where: short stacking energy: -207.128 Base-Backbone interact. energy: -0.040 local terms energy: -235.375978 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -718.857995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.857995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.588385 (E_RNA) where: Base-Base interactions energy: -500.338 where: short stacking energy: -187.192 Base-Backbone interact. energy: 0.533 local terms energy: -219.783651 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -648.439831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.439831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.728060 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -167.851 Base-Backbone interact. energy: 7.690 local terms energy: -220.125384 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.288 (S_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: 392 Temperature: 1.150000 Total energy: -654.317377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.317377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.643193 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -185.372 Base-Backbone interact. energy: -1.417 local terms energy: -222.784343 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -55.641 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. 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: -524.028909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.028909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.164353 (E_RNA) where: Base-Base interactions energy: -339.742 where: short stacking energy: -126.376 Base-Backbone interact. energy: -2.348 local terms energy: -182.073805 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -472.211939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.211939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.824110 (E_RNA) where: Base-Base interactions energy: -285.948 where: short stacking energy: -129.567 Base-Backbone interact. energy: -0.954 local terms energy: -185.921889 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -373.851348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.851348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.048875 (E_RNA) where: Base-Base interactions energy: -218.580 where: short stacking energy: -102.781 Base-Backbone interact. energy: 1.886 local terms energy: -157.354478 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -9.726 Dist. restrs. and SS energy: 0.198 (S_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: 392 Temperature: 1.350000 Total energy: -353.152208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.152208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.279129 (E_RNA) where: Base-Base interactions energy: -212.381 where: short stacking energy: -85.886 Base-Backbone interact. energy: -1.963 local terms energy: -138.935088 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -794.718598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.718598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.959658 (E_RNA) where: Base-Base interactions energy: -546.012 where: short stacking energy: -211.686 Base-Backbone interact. energy: -1.260 local terms energy: -247.688222 where: bonds (distance) C4'-P energy: -54.383 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -56.964 Dist. restrs. and SS energy: 0.241 (S_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: 393 Temperature: 0.950000 Total energy: -788.650661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.650661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.247755 (E_RNA) where: Base-Base interactions energy: -547.639 where: short stacking energy: -211.124 Base-Backbone interact. energy: 0.553 local terms energy: -242.161314 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -59.370 Dist. restrs. and SS energy: 0.597 (S_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: 393 Temperature: 1.000000 Total energy: -750.775788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.775788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.132997 (E_RNA) where: Base-Base interactions energy: -508.821 where: short stacking energy: -205.070 Base-Backbone interact. energy: -0.888 local terms energy: -241.423942 where: bonds (distance) C4'-P energy: -53.025 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -58.935 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -709.559702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.559702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.152303 (E_RNA) where: Base-Base interactions energy: -485.587 where: short stacking energy: -181.212 Base-Backbone interact. energy: -0.702 local terms energy: -223.862711 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -633.128245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.128245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.931210 (E_RNA) where: Base-Base interactions energy: -428.305 where: short stacking energy: -169.651 Base-Backbone interact. energy: 1.943 local terms energy: -207.569698 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.803 (S_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: 393 Temperature: 1.150000 Total energy: -614.054863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.054863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.710418 (E_RNA) where: Base-Base interactions energy: -391.585 where: short stacking energy: -158.194 Base-Backbone interact. energy: 0.037 local terms energy: -223.162908 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. 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: -547.927450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.927450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.767670 (E_RNA) where: Base-Base interactions energy: -375.345 where: short stacking energy: -138.159 Base-Backbone interact. energy: 1.711 local terms energy: -175.133941 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -466.277947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.277947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.708950 (E_RNA) where: Base-Base interactions energy: -279.309 where: short stacking energy: -125.175 Base-Backbone interact. energy: -0.972 local terms energy: -186.428322 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -360.828008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.828008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.081555 (E_RNA) where: Base-Base interactions energy: -204.753 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.319 local terms energy: -156.008852 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 0.254 (S_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: 393 Temperature: 1.350000 Total energy: -360.094763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.094763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.857478 (E_RNA) where: Base-Base interactions energy: -212.467 where: short stacking energy: -99.090 Base-Backbone interact. energy: -1.116 local terms energy: -147.274605 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -9.412 Dist. restrs. and SS energy: 0.763 (S_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: -792.186388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.186388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.578978 (E_RNA) where: Base-Base interactions energy: -547.250 where: short stacking energy: -225.431 Base-Backbone interact. energy: -0.013 local terms energy: -245.316153 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -67.126 Dist. restrs. and SS energy: 0.393 (S_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: 394 Temperature: 0.950000 Total energy: -794.685131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.685131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.374686 (E_RNA) where: Base-Base interactions energy: -547.654 where: short stacking energy: -209.081 Base-Backbone interact. energy: -1.311 local terms energy: -246.409949 where: bonds (distance) C4'-P energy: -55.275 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -58.564 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -749.460924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.460924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.719622 (E_RNA) where: Base-Base interactions energy: -524.052 where: short stacking energy: -194.718 Base-Backbone interact. energy: -1.362 local terms energy: -224.306068 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.259 (S_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: 394 Temperature: 1.050000 Total energy: -682.270763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.270763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.363187 (E_RNA) where: Base-Base interactions energy: -471.158 where: short stacking energy: -172.643 Base-Backbone interact. energy: -0.078 local terms energy: -212.127242 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 1.092 (S_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: 394 Temperature: 1.100000 Total energy: -673.268139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.268139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.530013 (E_RNA) where: Base-Base interactions energy: -441.935 where: short stacking energy: -172.294 Base-Backbone interact. energy: -3.231 local terms energy: -228.364090 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -612.205831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.205831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.302653 (E_RNA) where: Base-Base interactions energy: -401.961 where: short stacking energy: -169.367 Base-Backbone interact. energy: 1.882 local terms energy: -212.223618 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. 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: -533.271247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.271247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.423962 (E_RNA) where: Base-Base interactions energy: -351.984 where: short stacking energy: -146.634 Base-Backbone interact. energy: -0.364 local terms energy: -181.075864 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -471.931905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.931905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.045721 (E_RNA) where: Base-Base interactions energy: -295.350 where: short stacking energy: -142.044 Base-Backbone interact. energy: 0.602 local terms energy: -177.297071 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.114 (S_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: 394 Temperature: 1.300000 Total energy: -392.626315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.626315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.810320 (E_RNA) where: Base-Base interactions energy: -235.527 where: short stacking energy: -113.624 Base-Backbone interact. energy: -0.724 local terms energy: -156.558708 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -15.699 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -342.018817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.018817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.155821 (E_RNA) where: Base-Base interactions energy: -186.284 where: short stacking energy: -80.589 Base-Backbone interact. energy: 0.149 local terms energy: -156.020641 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: 0.137 (S_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: -821.832672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.832672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.576460 (E_RNA) where: Base-Base interactions energy: -574.244 where: short stacking energy: -234.204 Base-Backbone interact. energy: -0.077 local terms energy: -248.255572 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -67.835 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -770.120742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.120742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.242269 (E_RNA) where: Base-Base interactions energy: -546.584 where: short stacking energy: -200.858 Base-Backbone interact. energy: -0.910 local terms energy: -222.749107 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -778.170269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.170269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.924088 (E_RNA) where: Base-Base interactions energy: -542.572 where: short stacking energy: -203.660 Base-Backbone interact. energy: -1.010 local terms energy: -235.341674 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -59.552 Dist. restrs. and SS energy: 0.754 (S_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: 395 Temperature: 1.050000 Total energy: -681.492911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.492911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.605001 (E_RNA) where: Base-Base interactions energy: -449.147 where: short stacking energy: -201.906 Base-Backbone interact. energy: -0.707 local terms energy: -231.750260 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -54.286 Dist. restrs. and SS energy: 0.112 (S_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: 395 Temperature: 1.100000 Total energy: -662.350170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.350170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.620475 (E_RNA) where: Base-Base interactions energy: -464.086 where: short stacking energy: -177.012 Base-Backbone interact. energy: 3.282 local terms energy: -201.816428 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -584.593075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.593075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.755774 (E_RNA) where: Base-Base interactions energy: -376.689 where: short stacking energy: -155.189 Base-Backbone interact. energy: -1.220 local terms energy: -206.847258 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. 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: -510.000851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.000851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.590440 (E_RNA) where: Base-Base interactions energy: -322.846 where: short stacking energy: -133.175 Base-Backbone interact. energy: 0.589 local terms energy: -188.333276 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -466.284291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.284291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.697720 (E_RNA) where: Base-Base interactions energy: -270.280 where: short stacking energy: -126.184 Base-Backbone interact. energy: 1.124 local terms energy: -197.541688 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.413 (S_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: 395 Temperature: 1.300000 Total energy: -393.033290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.033290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.615542 (E_RNA) where: Base-Base interactions energy: -229.065 where: short stacking energy: -120.872 Base-Backbone interact. energy: -1.475 local terms energy: -163.075849 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -382.823763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.823763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.164572 (E_RNA) where: Base-Base interactions energy: -217.257 where: short stacking energy: -89.077 Base-Backbone interact. energy: -1.447 local terms energy: -164.460613 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 0.341 (S_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: -802.234475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.234475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.263257 (E_RNA) where: Base-Base interactions energy: -563.811 where: short stacking energy: -235.985 Base-Backbone interact. energy: -1.774 local terms energy: -236.678977 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -61.450 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -761.588709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.588709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.040011 (E_RNA) where: Base-Base interactions energy: -519.923 where: short stacking energy: -205.405 Base-Backbone interact. energy: 0.455 local terms energy: -242.572060 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -772.289542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.289542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.122005 (E_RNA) where: Base-Base interactions energy: -534.890 where: short stacking energy: -220.493 Base-Backbone interact. energy: -3.284 local terms energy: -234.947577 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: 0.832 (S_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: 396 Temperature: 1.050000 Total energy: -678.335053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.335053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.574774 (E_RNA) where: Base-Base interactions energy: -449.625 where: short stacking energy: -188.825 Base-Backbone interact. energy: -1.436 local terms energy: -227.513694 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -56.453 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -592.908418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.908418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.265344 (E_RNA) where: Base-Base interactions energy: -370.736 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.305 local terms energy: -222.224615 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.357 (S_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: 396 Temperature: 1.150000 Total energy: -637.433852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.433852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.607118 (E_RNA) where: Base-Base interactions energy: -427.631 where: short stacking energy: -161.922 Base-Backbone interact. energy: 0.361 local terms energy: -210.337359 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. 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: -549.132482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.132482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.334327 (E_RNA) where: Base-Base interactions energy: -348.773 where: short stacking energy: -143.180 Base-Backbone interact. energy: -0.804 local terms energy: -199.756708 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -462.958273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.958273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.955937 (E_RNA) where: Base-Base interactions energy: -280.609 where: short stacking energy: -131.858 Base-Backbone interact. energy: 5.266 local terms energy: -188.612843 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -364.272838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.272838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.813092 (E_RNA) where: Base-Base interactions energy: -209.095 where: short stacking energy: -107.170 Base-Backbone interact. energy: -1.002 local terms energy: -154.716011 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.540 (S_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: 396 Temperature: 1.350000 Total energy: -350.543885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.543885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.484610 (E_RNA) where: Base-Base interactions energy: -227.450 where: short stacking energy: -104.682 Base-Backbone interact. energy: 1.864 local terms energy: -125.898270 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -4.134 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.941 (S_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: -813.986355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.986355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.404535 (E_RNA) where: Base-Base interactions energy: -567.433 where: short stacking energy: -230.448 Base-Backbone interact. energy: -0.502 local terms energy: -246.469965 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -63.326 Dist. restrs. and SS energy: 0.418 (S_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: 397 Temperature: 0.950000 Total energy: -789.999031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.999031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.538692 (E_RNA) where: Base-Base interactions energy: -559.276 where: short stacking energy: -210.755 Base-Backbone interact. energy: -1.546 local terms energy: -229.716845 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -58.160 Dist. restrs. and SS energy: 0.540 (S_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: 397 Temperature: 1.000000 Total energy: -784.508946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.508946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.876054 (E_RNA) where: Base-Base interactions energy: -546.179 where: short stacking energy: -215.043 Base-Backbone interact. energy: 1.034 local terms energy: -239.730476 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.367 (S_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: 397 Temperature: 1.050000 Total energy: -638.279868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.279868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.093118 (E_RNA) where: Base-Base interactions energy: -408.108 where: short stacking energy: -176.335 Base-Backbone interact. energy: -1.232 local terms energy: -229.753162 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.813 (S_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: 397 Temperature: 1.100000 Total energy: -631.632905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.632905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.942398 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -197.575 Base-Backbone interact. energy: -0.541 local terms energy: -205.041731 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: 0.309 (S_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: 397 Temperature: 1.150000 Total energy: -620.653840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.653840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.017451 (E_RNA) where: Base-Base interactions energy: -410.662 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.875 local terms energy: -209.480348 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. 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: -495.764282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.764282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.160854 (E_RNA) where: Base-Base interactions energy: -315.747 where: short stacking energy: -116.468 Base-Backbone interact. energy: 0.603 local terms energy: -181.016744 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -467.200394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.200394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.251323 (E_RNA) where: Base-Base interactions energy: -266.833 where: short stacking energy: -129.010 Base-Backbone interact. energy: -0.972 local terms energy: -200.447047 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -331.937146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.937146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.758775 (E_RNA) where: Base-Base interactions energy: -174.413 where: short stacking energy: -84.179 Base-Backbone interact. energy: 2.889 local terms energy: -165.235338 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -10.710 Dist. restrs. and SS energy: 4.822 (S_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: 397 Temperature: 1.350000 Total energy: -311.190034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.190034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.001313 (E_RNA) where: Base-Base interactions energy: -170.562 where: short stacking energy: -81.988 Base-Backbone interact. energy: -0.283 local terms energy: -144.156218 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -15.047 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -795.745507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.745507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.517931 (E_RNA) where: Base-Base interactions energy: -540.280 where: short stacking energy: -226.774 Base-Backbone interact. energy: 0.596 local terms energy: -256.834828 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -64.225 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -791.515052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.515052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.592853 (E_RNA) where: Base-Base interactions energy: -556.123 where: short stacking energy: -235.655 Base-Backbone interact. energy: -0.645 local terms energy: -234.825162 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -62.043 Dist. restrs. and SS energy: 0.078 (S_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: 398 Temperature: 1.000000 Total energy: -753.916635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.916635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.290232 (E_RNA) where: Base-Base interactions energy: -519.405 where: short stacking energy: -190.536 Base-Backbone interact. energy: -0.852 local terms energy: -234.032717 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -53.848 Dist. restrs. and SS energy: 0.374 (S_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: 398 Temperature: 1.050000 Total energy: -626.966315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.966315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.013209 (E_RNA) where: Base-Base interactions energy: -419.843 where: short stacking energy: -169.485 Base-Backbone interact. energy: 0.755 local terms energy: -208.925138 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 1.047 (S_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: 398 Temperature: 1.100000 Total energy: -673.812175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.812175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.937347 (E_RNA) where: Base-Base interactions energy: -462.419 where: short stacking energy: -197.792 Base-Backbone interact. energy: 2.624 local terms energy: -215.142193 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 1.125 (S_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: -650.937435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.937435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.037948 (E_RNA) where: Base-Base interactions energy: -430.508 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.018 local terms energy: -220.511664 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -59.699 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -463.087895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.087895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.310244 (E_RNA) where: Base-Base interactions energy: -286.633 where: short stacking energy: -129.567 Base-Backbone interact. energy: -1.220 local terms energy: -175.456797 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -474.412384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.412384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.458509 (E_RNA) where: Base-Base interactions energy: -299.873 where: short stacking energy: -138.327 Base-Backbone interact. energy: -0.151 local terms energy: -174.434068 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. 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: -383.221801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.221801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.538356 (E_RNA) where: Base-Base interactions energy: -228.923 where: short stacking energy: -110.709 Base-Backbone interact. energy: -0.467 local terms energy: -155.148864 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -11.170 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -317.825670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.825670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.569355 (E_RNA) where: Base-Base interactions energy: -183.816 where: short stacking energy: -76.563 Base-Backbone interact. energy: 0.139 local terms energy: -134.892450 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -0.946 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -799.510942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.510942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.223561 (E_RNA) where: Base-Base interactions energy: -552.409 where: short stacking energy: -238.071 Base-Backbone interact. energy: -0.622 local terms energy: -247.191999 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -66.224 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -793.990742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.990742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.620971 (E_RNA) where: Base-Base interactions energy: -559.983 where: short stacking energy: -217.921 Base-Backbone interact. energy: 1.449 local terms energy: -236.086307 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -62.053 Dist. restrs. and SS energy: 0.630 (S_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: 399 Temperature: 1.000000 Total energy: -764.425981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.425981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.676779 (E_RNA) where: Base-Base interactions energy: -532.001 where: short stacking energy: -216.289 Base-Backbone interact. energy: -0.734 local terms energy: -231.941133 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -54.474 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -676.915945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.915945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.020144 (E_RNA) where: Base-Base interactions energy: -451.791 where: short stacking energy: -187.820 Base-Backbone interact. energy: -0.826 local terms energy: -224.403458 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.104 (S_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: 399 Temperature: 1.100000 Total energy: -619.462779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.462779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.092899 (E_RNA) where: Base-Base interactions energy: -424.614 where: short stacking energy: -169.578 Base-Backbone interact. energy: -1.448 local terms energy: -194.031452 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.630 (S_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: 399 Temperature: 1.150000 Total energy: -642.989235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.989235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.413685 (E_RNA) where: Base-Base interactions energy: -426.361 where: short stacking energy: -177.817 Base-Backbone interact. energy: -1.998 local terms energy: -215.054259 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -475.209460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.209460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.810938 (E_RNA) where: Base-Base interactions energy: -285.906 where: short stacking energy: -121.722 Base-Backbone interact. energy: -1.131 local terms energy: -188.774692 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -486.443586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.443586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.950607 (E_RNA) where: Base-Base interactions energy: -291.365 where: short stacking energy: -127.315 Base-Backbone interact. energy: 0.599 local terms energy: -196.184417 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. 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: -349.526333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.526333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.204733 (E_RNA) where: Base-Base interactions energy: -189.894 where: short stacking energy: -83.743 Base-Backbone interact. energy: -0.613 local terms energy: -159.697101 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -304.061785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.061785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.608742 (E_RNA) where: Base-Base interactions energy: -163.468 where: short stacking energy: -83.300 Base-Backbone interact. energy: 1.355 local terms energy: -142.496081 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: 0.757 Dist. restrs. and SS energy: 0.547 (S_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: 400 Temperature: 0.900000 Total energy: -812.930221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.930221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.619794 (E_RNA) where: Base-Base interactions energy: -551.907 where: short stacking energy: -223.496 Base-Backbone interact. energy: -1.079 local terms energy: -260.634436 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -64.640 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -787.079087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.079087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.103544 (E_RNA) where: Base-Base interactions energy: -545.179 where: short stacking energy: -222.837 Base-Backbone interact. energy: -0.986 local terms energy: -240.938730 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -68.061 Dist. restrs. and SS energy: 0.024 (S_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: 400 Temperature: 1.000000 Total energy: -745.407165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.407165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.584590 (E_RNA) where: Base-Base interactions energy: -527.377 where: short stacking energy: -204.363 Base-Backbone interact. energy: 0.050 local terms energy: -218.256929 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -674.720449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.720449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.062271 (E_RNA) where: Base-Base interactions energy: -453.010 where: short stacking energy: -187.269 Base-Backbone interact. energy: -1.220 local terms energy: -220.831881 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.342 (S_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: 400 Temperature: 1.100000 Total energy: -659.586744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.586744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.823459 (E_RNA) where: Base-Base interactions energy: -435.706 where: short stacking energy: -189.197 Base-Backbone interact. energy: 0.236 local terms energy: -224.353418 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -576.699341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.699341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.725311 (E_RNA) where: Base-Base interactions energy: -389.224 where: short stacking energy: -164.825 Base-Backbone interact. energy: -1.393 local terms energy: -187.108280 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -484.635739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.635739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.747797 (E_RNA) where: Base-Base interactions energy: -298.862 where: short stacking energy: -129.381 Base-Backbone interact. energy: 2.753 local terms energy: -189.639032 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -476.138863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.138863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.759960 (E_RNA) where: Base-Base interactions energy: -301.781 where: short stacking energy: -136.659 Base-Backbone interact. energy: 0.301 local terms energy: -175.279902 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.621 (S_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: 400 Temperature: 1.300000 Total energy: -384.362867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.362867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.675209 (E_RNA) where: Base-Base interactions energy: -206.786 where: short stacking energy: -103.253 Base-Backbone interact. energy: 1.669 local terms energy: -179.557671 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. 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: -317.346622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.346622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.208141 (E_RNA) where: Base-Base interactions energy: -175.790 where: short stacking energy: -90.552 Base-Backbone interact. energy: -0.887 local terms energy: -147.530769 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -5.119 Dist. restrs. and SS energy: 6.862 (S_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: 401 Temperature: 0.900000 Total energy: -806.250421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.250421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.484158 (E_RNA) where: Base-Base interactions energy: -549.182 where: short stacking energy: -228.837 Base-Backbone interact. energy: -0.972 local terms energy: -257.330496 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -795.011047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.011047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.560506 (E_RNA) where: Base-Base interactions energy: -552.374 where: short stacking energy: -208.523 Base-Backbone interact. energy: -1.599 local terms energy: -241.587833 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -55.273 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -749.286748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.286748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.167477 (E_RNA) where: Base-Base interactions energy: -511.303 where: short stacking energy: -204.047 Base-Backbone interact. energy: 1.593 local terms energy: -240.457536 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -59.704 Dist. restrs. and SS energy: 0.881 (S_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: 401 Temperature: 1.050000 Total energy: -685.766269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.766269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.146944 (E_RNA) where: Base-Base interactions energy: -467.208 where: short stacking energy: -193.555 Base-Backbone interact. energy: 0.148 local terms energy: -219.086520 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -59.257 Dist. restrs. and SS energy: 0.381 (S_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: 401 Temperature: 1.100000 Total energy: -662.959820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.959820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.705664 (E_RNA) where: Base-Base interactions energy: -452.649 where: short stacking energy: -187.650 Base-Backbone interact. energy: -0.532 local terms energy: -210.524318 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -600.440013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.440013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.526326 (E_RNA) where: Base-Base interactions energy: -406.732 where: short stacking energy: -182.751 Base-Backbone interact. energy: 2.068 local terms energy: -196.861876 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -468.944743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.944743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.070588 (E_RNA) where: Base-Base interactions energy: -288.371 where: short stacking energy: -128.940 Base-Backbone interact. energy: -0.024 local terms energy: -181.676002 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -437.597088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.597088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.092488 (E_RNA) where: Base-Base interactions energy: -270.964 where: short stacking energy: -115.048 Base-Backbone interact. energy: 1.202 local terms energy: -168.330215 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: 0.495 (S_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: 401 Temperature: 1.300000 Total energy: -403.066675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.066675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.656339 (E_RNA) where: Base-Base interactions energy: -236.617 where: short stacking energy: -109.973 Base-Backbone interact. energy: -0.775 local terms energy: -166.264069 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. 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: -336.322499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.322499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.440761 (E_RNA) where: Base-Base interactions energy: -183.698 where: short stacking energy: -83.107 Base-Backbone interact. energy: 0.944 local terms energy: -154.686472 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -8.034 Dist. restrs. and SS energy: 1.118 (S_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: 402 Temperature: 0.900000 Total energy: -804.774411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.774411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.304044 (E_RNA) where: Base-Base interactions energy: -554.475 where: short stacking energy: -212.190 Base-Backbone interact. energy: 1.176 local terms energy: -252.004692 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -69.475 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -775.280162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.280162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.269200 (E_RNA) where: Base-Base interactions energy: -538.560 where: short stacking energy: -214.792 Base-Backbone interact. energy: -0.775 local terms energy: -236.934922 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -42.133 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -772.019172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.019172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.347059 (E_RNA) where: Base-Base interactions energy: -532.537 where: short stacking energy: -216.863 Base-Backbone interact. energy: -0.794 local terms energy: -239.015457 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -55.012 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -687.347944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.347944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.249136 (E_RNA) where: Base-Base interactions energy: -486.732 where: short stacking energy: -191.165 Base-Backbone interact. energy: 0.464 local terms energy: -201.981409 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.901 (S_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: 402 Temperature: 1.100000 Total energy: -621.136383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.136383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.155516 (E_RNA) where: Base-Base interactions energy: -409.231 where: short stacking energy: -181.244 Base-Backbone interact. energy: -1.420 local terms energy: -211.504480 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -584.225756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.225756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.068716 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -167.862 Base-Backbone interact. energy: 0.338 local terms energy: -189.755541 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -481.853967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.853967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.329811 (E_RNA) where: Base-Base interactions energy: -295.074 where: short stacking energy: -122.492 Base-Backbone interact. energy: -3.106 local terms energy: -184.149383 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -430.511354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.511354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.778122 (E_RNA) where: Base-Base interactions energy: -251.756 where: short stacking energy: -121.484 Base-Backbone interact. energy: -1.416 local terms energy: -177.606509 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 0.267 (S_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: 402 Temperature: 1.300000 Total energy: -383.770043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.770043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.906947 (E_RNA) where: Base-Base interactions energy: -211.028 where: short stacking energy: -99.154 Base-Backbone interact. energy: -2.789 local terms energy: -170.090026 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -343.833355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.833355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.741806 (E_RNA) where: Base-Base interactions energy: -188.826 where: short stacking energy: -85.081 Base-Backbone interact. energy: -1.274 local terms energy: -154.641776 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 0.908 (S_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: 403 Temperature: 0.900000 Total energy: -808.997124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.997124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.974649 (E_RNA) where: Base-Base interactions energy: -560.004 where: short stacking energy: -221.108 Base-Backbone interact. energy: -1.480 local terms energy: -248.489809 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -56.507 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -66.965 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -767.408099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.408099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.836237 (E_RNA) where: Base-Base interactions energy: -535.208 where: short stacking energy: -215.081 Base-Backbone interact. energy: -0.913 local terms energy: -231.714448 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -59.178 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -759.339907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.339907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.086646 (E_RNA) where: Base-Base interactions energy: -541.788 where: short stacking energy: -215.229 Base-Backbone interact. energy: 0.619 local terms energy: -218.918174 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -58.447 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -675.670834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.670834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.742032 (E_RNA) where: Base-Base interactions energy: -469.143 where: short stacking energy: -187.760 Base-Backbone interact. energy: -1.851 local terms energy: -204.748395 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.071 (S_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: 403 Temperature: 1.100000 Total energy: -604.943905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.943905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.100973 (E_RNA) where: Base-Base interactions energy: -413.444 where: short stacking energy: -175.950 Base-Backbone interact. energy: -4.080 local terms energy: -187.577610 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.157 (S_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: 403 Temperature: 1.150000 Total energy: -596.974064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.974064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.259265 (E_RNA) where: Base-Base interactions energy: -392.688 where: short stacking energy: -173.555 Base-Backbone interact. energy: -2.184 local terms energy: -202.387522 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. 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: -502.418226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.418226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.182202 (E_RNA) where: Base-Base interactions energy: -312.137 where: short stacking energy: -136.509 Base-Backbone interact. energy: -0.534 local terms energy: -190.511863 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -471.717288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.717288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.917509 (E_RNA) where: Base-Base interactions energy: -277.915 where: short stacking energy: -123.178 Base-Backbone interact. energy: -1.226 local terms energy: -193.776552 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -344.455238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.455238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.676926 (E_RNA) where: Base-Base interactions energy: -207.760 where: short stacking energy: -93.470 Base-Backbone interact. energy: 0.835 local terms energy: -137.751675 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -2.500 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -364.340425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.340425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.886893 (E_RNA) where: Base-Base interactions energy: -214.740 where: short stacking energy: -108.019 Base-Backbone interact. energy: 2.835 local terms energy: -152.981337 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.546 (S_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: 404 Temperature: 0.900000 Total energy: -805.014681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.014681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.619285 (E_RNA) where: Base-Base interactions energy: -553.354 where: short stacking energy: -221.263 Base-Backbone interact. energy: -1.460 local terms energy: -251.805875 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -793.156913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.156913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.252128 (E_RNA) where: Base-Base interactions energy: -553.475 where: short stacking energy: -208.858 Base-Backbone interact. energy: 5.917 local terms energy: -245.693621 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -62.147 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -768.912419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.912419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.739300 (E_RNA) where: Base-Base interactions energy: -539.598 where: short stacking energy: -218.801 Base-Backbone interact. energy: 1.661 local terms energy: -231.802742 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -53.972 Dist. restrs. and SS energy: 0.827 (S_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: 404 Temperature: 1.050000 Total energy: -664.688440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.688440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.198982 (E_RNA) where: Base-Base interactions energy: -441.136 where: short stacking energy: -193.985 Base-Backbone interact. energy: 0.553 local terms energy: -224.615938 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -53.547 Dist. restrs. and SS energy: 0.511 (S_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: 404 Temperature: 1.100000 Total energy: -595.821803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.821803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.954418 (E_RNA) where: Base-Base interactions energy: -392.823 where: short stacking energy: -164.031 Base-Backbone interact. energy: -1.043 local terms energy: -202.088264 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.133 (S_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: -561.875083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.875083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.121684 (E_RNA) where: Base-Base interactions energy: -360.515 where: short stacking energy: -153.626 Base-Backbone interact. energy: 0.511 local terms energy: -202.117478 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. 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: -496.448734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.448734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.594340 (E_RNA) where: Base-Base interactions energy: -294.765 where: short stacking energy: -134.094 Base-Backbone interact. energy: 0.928 local terms energy: -202.757528 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -418.792267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.792267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.948666 (E_RNA) where: Base-Base interactions energy: -242.248 where: short stacking energy: -110.198 Base-Backbone interact. energy: -1.282 local terms energy: -176.418598 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 1.156 (S_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: 404 Temperature: 1.300000 Total energy: -398.566497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.566497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.754861 (E_RNA) where: Base-Base interactions energy: -229.594 where: short stacking energy: -115.887 Base-Backbone interact. energy: -1.191 local terms energy: -167.970300 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -316.314336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.314336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.026989 (E_RNA) where: Base-Base interactions energy: -183.672 where: short stacking energy: -96.099 Base-Backbone interact. energy: -0.449 local terms energy: -132.905826 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 0.713 (S_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: 405 Temperature: 0.900000 Total energy: -814.231800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.231800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.831193 (E_RNA) where: Base-Base interactions energy: -558.373 where: short stacking energy: -214.655 Base-Backbone interact. energy: -2.152 local terms energy: -254.306993 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -63.875 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -788.730793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.730793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.165724 (E_RNA) where: Base-Base interactions energy: -554.006 where: short stacking energy: -208.954 Base-Backbone interact. energy: -0.787 local terms energy: -234.372014 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -784.327642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.327642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.225008 (E_RNA) where: Base-Base interactions energy: -536.954 where: short stacking energy: -215.358 Base-Backbone interact. energy: -2.039 local terms energy: -246.232205 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -61.096 Dist. restrs. and SS energy: 0.897 (S_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: 405 Temperature: 1.050000 Total energy: -679.199767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.199767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.269753 (E_RNA) where: Base-Base interactions energy: -442.716 where: short stacking energy: -184.392 Base-Backbone interact. energy: -1.367 local terms energy: -235.187221 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -53.472 Dist. restrs. and SS energy: 0.070 (S_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: 405 Temperature: 1.100000 Total energy: -593.865894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.865894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.198624 (E_RNA) where: Base-Base interactions energy: -390.622 where: short stacking energy: -156.359 Base-Backbone interact. energy: 0.221 local terms energy: -203.797790 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.333 (S_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: -520.908477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.908477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.268031 (E_RNA) where: Base-Base interactions energy: -326.667 where: short stacking energy: -142.244 Base-Backbone interact. energy: -0.657 local terms energy: -193.944434 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 0.360 (S_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: -470.368832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.368832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.498574 (E_RNA) where: Base-Base interactions energy: -297.482 where: short stacking energy: -134.408 Base-Backbone interact. energy: -0.893 local terms energy: -172.123697 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -445.611726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.611726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.251866 (E_RNA) where: Base-Base interactions energy: -276.474 where: short stacking energy: -140.785 Base-Backbone interact. energy: -1.109 local terms energy: -168.668794 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.640 (S_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: 405 Temperature: 1.300000 Total energy: -365.086378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.086378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.391406 (E_RNA) where: Base-Base interactions energy: -208.897 where: short stacking energy: -90.145 Base-Backbone interact. energy: -0.412 local terms energy: -156.083067 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -353.040213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.040213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.715890 (E_RNA) where: Base-Base interactions energy: -215.924 where: short stacking energy: -92.315 Base-Backbone interact. energy: 2.114 local terms energy: -139.906234 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -3.067 Dist. restrs. and SS energy: 0.676 (S_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: 406 Temperature: 0.900000 Total energy: -813.847410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.847410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.695057 (E_RNA) where: Base-Base interactions energy: -567.958 where: short stacking energy: -215.687 Base-Backbone interact. energy: -1.270 local terms energy: -245.467043 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -60.827 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -783.378526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.378526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.919197 (E_RNA) where: Base-Base interactions energy: -542.616 where: short stacking energy: -207.145 Base-Backbone interact. energy: 1.377 local terms energy: -242.679646 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -59.251 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -755.837916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.837916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.415266 (E_RNA) where: Base-Base interactions energy: -536.776 where: short stacking energy: -229.084 Base-Backbone interact. energy: 1.474 local terms energy: -221.113486 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -57.852 Dist. restrs. and SS energy: 0.577 (S_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: 406 Temperature: 1.050000 Total energy: -673.326702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.326702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.715980 (E_RNA) where: Base-Base interactions energy: -444.551 where: short stacking energy: -198.107 Base-Backbone interact. energy: 1.348 local terms energy: -230.512587 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: 0.389 (S_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: 406 Temperature: 1.100000 Total energy: -596.497129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.497129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.291297 (E_RNA) where: Base-Base interactions energy: -375.133 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.397 local terms energy: -222.760904 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 1.794 (S_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: -532.100961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.100961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.361649 (E_RNA) where: Base-Base interactions energy: -343.322 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.719 local terms energy: -188.321573 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.261 (S_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: -476.423384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.423384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.710200 (E_RNA) where: Base-Base interactions energy: -302.063 where: short stacking energy: -137.502 Base-Backbone interact. energy: 3.357 local terms energy: -178.004175 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -446.510822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.510822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.935785 (E_RNA) where: Base-Base interactions energy: -271.238 where: short stacking energy: -120.798 Base-Backbone interact. energy: -1.982 local terms energy: -174.715647 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -366.257529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.257529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.750396 (E_RNA) where: Base-Base interactions energy: -216.174 where: short stacking energy: -88.807 Base-Backbone interact. energy: -2.401 local terms energy: -149.176244 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. 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: -388.800282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.800282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.822802 (E_RNA) where: Base-Base interactions energy: -218.576 where: short stacking energy: -103.845 Base-Backbone interact. energy: -0.276 local terms energy: -170.970639 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 1.023 (S_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: 407 Temperature: 0.900000 Total energy: -808.111513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.111513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.066016 (E_RNA) where: Base-Base interactions energy: -567.244 where: short stacking energy: -211.805 Base-Backbone interact. energy: -1.406 local terms energy: -240.416663 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -64.270 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -798.087544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.087544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.243335 (E_RNA) where: Base-Base interactions energy: -558.443 where: short stacking energy: -202.873 Base-Backbone interact. energy: -1.373 local terms energy: -238.427896 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -57.533 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -742.562118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.562118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.839133 (E_RNA) where: Base-Base interactions energy: -514.439 where: short stacking energy: -208.006 Base-Backbone interact. energy: -1.551 local terms energy: -226.849909 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -58.229 Dist. restrs. and SS energy: 0.277 (S_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: 407 Temperature: 1.050000 Total energy: -663.938431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.938431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.401088 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -186.984 Base-Backbone interact. energy: 3.493 local terms energy: -245.884614 where: bonds (distance) C4'-P energy: -54.586 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.463 (S_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: 407 Temperature: 1.100000 Total energy: -585.442527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.442527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.954489 (E_RNA) where: Base-Base interactions energy: -377.269 where: short stacking energy: -170.486 Base-Backbone interact. energy: 1.175 local terms energy: -210.861068 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -527.215796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.215796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.438065 (E_RNA) where: Base-Base interactions energy: -334.420 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.946 local terms energy: -192.072240 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -477.922225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.922225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.439708 (E_RNA) where: Base-Base interactions energy: -302.259 where: short stacking energy: -128.548 Base-Backbone interact. energy: -0.546 local terms energy: -175.635118 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -26.929 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -398.002961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.002961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.379988 (E_RNA) where: Base-Base interactions energy: -246.160 where: short stacking energy: -103.943 Base-Backbone interact. energy: -0.267 local terms energy: -151.953070 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -422.040649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.040649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.592415 (E_RNA) where: Base-Base interactions energy: -262.082 where: short stacking energy: -114.088 Base-Backbone interact. energy: 1.682 local terms energy: -163.192674 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -15.180 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. 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: -348.482321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.482321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.313807 (E_RNA) where: Base-Base interactions energy: -198.052 where: short stacking energy: -89.191 Base-Backbone interact. energy: 0.262 local terms energy: -151.523862 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -6.933 Dist. restrs. and SS energy: 0.831 (S_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: 408 Temperature: 0.900000 Total energy: -830.938754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.938754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.675426 (E_RNA) where: Base-Base interactions energy: -577.776 where: short stacking energy: -222.292 Base-Backbone interact. energy: -2.068 local terms energy: -251.831348 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -62.955 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -785.445317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.445317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.807640 (E_RNA) where: Base-Base interactions energy: -552.017 where: short stacking energy: -216.967 Base-Backbone interact. energy: 1.204 local terms energy: -234.994039 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -756.679153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.679153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.872245 (E_RNA) where: Base-Base interactions energy: -527.948 where: short stacking energy: -226.894 Base-Backbone interact. energy: -0.956 local terms energy: -227.967925 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -65.611 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -677.192817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.192817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.882185 (E_RNA) where: Base-Base interactions energy: -439.626 where: short stacking energy: -186.369 Base-Backbone interact. energy: -0.673 local terms energy: -237.582877 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -55.796 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.689 (S_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: 408 Temperature: 1.100000 Total energy: -547.395771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.395771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.540007 (E_RNA) where: Base-Base interactions energy: -340.684 where: short stacking energy: -155.491 Base-Backbone interact. energy: -1.035 local terms energy: -205.821457 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -32.906 Dist. restrs. and SS energy: 0.144 (S_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: 408 Temperature: 1.150000 Total energy: -576.685664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.685664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.062958 (E_RNA) where: Base-Base interactions energy: -380.043 where: short stacking energy: -152.147 Base-Backbone interact. energy: -1.301 local terms energy: -195.719529 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -513.675303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.675303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.894625 (E_RNA) where: Base-Base interactions energy: -324.801 where: short stacking energy: -130.180 Base-Backbone interact. energy: -1.302 local terms energy: -187.791809 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -412.191384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.191384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.493237 (E_RNA) where: Base-Base interactions energy: -238.744 where: short stacking energy: -115.198 Base-Backbone interact. energy: -1.737 local terms energy: -172.011620 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -421.287389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.287389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.591645 (E_RNA) where: Base-Base interactions energy: -274.506 where: short stacking energy: -127.222 Base-Backbone interact. energy: -0.527 local terms energy: -146.558663 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. 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: -351.734358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.734358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.057096 (E_RNA) where: Base-Base interactions energy: -211.995 where: short stacking energy: -91.721 Base-Backbone interact. energy: -0.901 local terms energy: -139.161376 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 0.323 (S_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: 409 Temperature: 0.900000 Total energy: -815.940943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.940943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.055368 (E_RNA) where: Base-Base interactions energy: -582.134 where: short stacking energy: -227.306 Base-Backbone interact. energy: -2.641 local terms energy: -232.280600 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -62.946 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -786.562141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.562141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.377213 (E_RNA) where: Base-Base interactions energy: -538.017 where: short stacking energy: -218.856 Base-Backbone interact. energy: 1.947 local terms energy: -251.307606 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -63.555 Dist. restrs. and SS energy: 0.815 (S_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: 409 Temperature: 1.000000 Total energy: -778.165017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.165017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.253849 (E_RNA) where: Base-Base interactions energy: -551.860 where: short stacking energy: -205.956 Base-Backbone interact. energy: -1.126 local terms energy: -225.268563 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -55.388 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -674.425041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.425041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.671380 (E_RNA) where: Base-Base interactions energy: -458.234 where: short stacking energy: -180.795 Base-Backbone interact. energy: -0.220 local terms energy: -216.217719 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.246 (S_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: 409 Temperature: 1.100000 Total energy: -557.735746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.735746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.074295 (E_RNA) where: Base-Base interactions energy: -351.574 where: short stacking energy: -161.730 Base-Backbone interact. energy: 0.429 local terms energy: -206.929333 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -55.354 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.339 (S_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: -516.186378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.186378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.641950 (E_RNA) where: Base-Base interactions energy: -314.282 where: short stacking energy: -143.259 Base-Backbone interact. energy: -1.637 local terms energy: -200.722999 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -574.628738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.628738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.212790 (E_RNA) where: Base-Base interactions energy: -400.883 where: short stacking energy: -167.118 Base-Backbone interact. energy: 1.176 local terms energy: -175.505525 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -435.013792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.013792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.429301 (E_RNA) where: Base-Base interactions energy: -260.309 where: short stacking energy: -125.398 Base-Backbone interact. energy: 0.195 local terms energy: -175.315853 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 0.416 (S_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: 409 Temperature: 1.300000 Total energy: -390.779711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.779711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.095699 (E_RNA) where: Base-Base interactions energy: -233.706 where: short stacking energy: -109.719 Base-Backbone interact. energy: 0.195 local terms energy: -157.584684 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. 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: -356.403157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.403157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.788319 (E_RNA) where: Base-Base interactions energy: -211.807 where: short stacking energy: -76.833 Base-Backbone interact. energy: -1.879 local terms energy: -143.102238 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.385 (S_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: 410 Temperature: 0.900000 Total energy: -809.570414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.570414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.356170 (E_RNA) where: Base-Base interactions energy: -565.910 where: short stacking energy: -216.661 Base-Backbone interact. energy: -2.202 local terms energy: -242.244459 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -59.888 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -781.691219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.691219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.085918 (E_RNA) where: Base-Base interactions energy: -518.841 where: short stacking energy: -221.464 Base-Backbone interact. energy: -0.667 local terms energy: -262.577787 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -65.578 Dist. restrs. and SS energy: 0.395 (S_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: 410 Temperature: 1.000000 Total energy: -756.486609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.486609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.844133 (E_RNA) where: Base-Base interactions energy: -529.472 where: short stacking energy: -206.002 Base-Backbone interact. energy: -0.476 local terms energy: -226.896004 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -54.234 Dist. restrs. and SS energy: 0.358 (S_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: 410 Temperature: 1.050000 Total energy: -677.209898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.209898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.426656 (E_RNA) where: Base-Base interactions energy: -448.006 where: short stacking energy: -184.916 Base-Backbone interact. energy: -0.082 local terms energy: -229.338642 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.217 (S_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: 410 Temperature: 1.100000 Total energy: -576.835010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.835010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.058387 (E_RNA) where: Base-Base interactions energy: -348.776 where: short stacking energy: -156.330 Base-Backbone interact. energy: -0.921 local terms energy: -227.361499 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.223 (S_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: -554.765657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.765657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.708498 (E_RNA) where: Base-Base interactions energy: -355.981 where: short stacking energy: -151.819 Base-Backbone interact. energy: -1.166 local terms energy: -198.561185 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -532.217609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.217609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.464686 (E_RNA) where: Base-Base interactions energy: -348.118 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.960 local terms energy: -183.386815 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -432.305415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.305415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.683938 (E_RNA) where: Base-Base interactions energy: -245.204 where: short stacking energy: -123.780 Base-Backbone interact. energy: 0.434 local terms energy: -188.913164 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -396.126066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.126066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.389918 (E_RNA) where: Base-Base interactions energy: -239.314 where: short stacking energy: -108.068 Base-Backbone interact. energy: 0.496 local terms energy: -157.572092 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 0.264 (S_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: 410 Temperature: 1.350000 Total energy: -323.546208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.546208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.845648 (E_RNA) where: Base-Base interactions energy: -170.266 where: short stacking energy: -73.504 Base-Backbone interact. energy: -0.278 local terms energy: -153.301437 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: 0.299 (S_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: 411 Temperature: 0.900000 Total energy: -813.544913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.544913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.681139 (E_RNA) where: Base-Base interactions energy: -576.101 where: short stacking energy: -218.043 Base-Backbone interact. energy: 0.828 local terms energy: -239.408044 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -61.238 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -754.441617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.441617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.752911 (E_RNA) where: Base-Base interactions energy: -513.155 where: short stacking energy: -218.413 Base-Backbone interact. energy: -1.336 local terms energy: -240.262283 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -60.349 Dist. restrs. and SS energy: 0.311 (S_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: 411 Temperature: 1.000000 Total energy: -795.677590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.677590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.109786 (E_RNA) where: Base-Base interactions energy: -561.044 where: short stacking energy: -224.620 Base-Backbone interact. energy: -0.382 local terms energy: -234.684369 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -61.189 Dist. restrs. and SS energy: 0.432 (S_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: 411 Temperature: 1.050000 Total energy: -659.626372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.626372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.932539 (E_RNA) where: Base-Base interactions energy: -424.909 where: short stacking energy: -186.876 Base-Backbone interact. energy: -2.740 local terms energy: -233.283396 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -40.006 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 1.306 (S_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: 411 Temperature: 1.100000 Total energy: -559.714788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.714788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.229703 (E_RNA) where: Base-Base interactions energy: -363.255 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.325 local terms energy: -197.649919 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 1.515 (S_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: -569.465067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.465067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.724403 (E_RNA) where: Base-Base interactions energy: -383.782 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.826 local terms energy: -185.115964 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -533.938241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.938241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.260640 (E_RNA) where: Base-Base interactions energy: -352.891 where: short stacking energy: -156.772 Base-Backbone interact. energy: -1.797 local terms energy: -179.572742 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -431.098364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.098364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.650068 (E_RNA) where: Base-Base interactions energy: -259.316 where: short stacking energy: -132.615 Base-Backbone interact. energy: -1.035 local terms energy: -172.299370 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -416.617227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.617227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.931791 (E_RNA) where: Base-Base interactions energy: -243.027 where: short stacking energy: -107.499 Base-Backbone interact. energy: 0.066 local terms energy: -173.970424 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.315 (S_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: 411 Temperature: 1.350000 Total energy: -345.563481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.563481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.930507 (E_RNA) where: Base-Base interactions energy: -211.487 where: short stacking energy: -100.756 Base-Backbone interact. energy: -0.751 local terms energy: -133.692150 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -8.677 Dist. restrs. and SS energy: 0.367 (S_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: 412 Temperature: 0.900000 Total energy: -808.913973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.913973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.195834 (E_RNA) where: Base-Base interactions energy: -564.137 where: short stacking energy: -212.174 Base-Backbone interact. energy: -1.396 local terms energy: -243.662895 where: bonds (distance) C4'-P energy: -54.138 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -58.565 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -780.813831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.813831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.192842 (E_RNA) where: Base-Base interactions energy: -527.511 where: short stacking energy: -225.507 Base-Backbone interact. energy: 0.260 local terms energy: -253.941865 where: bonds (distance) C4'-P energy: -51.361 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -67.832 Dist. restrs. and SS energy: 0.379 (S_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: 412 Temperature: 1.000000 Total energy: -771.935478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.935478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.788895 (E_RNA) where: Base-Base interactions energy: -536.261 where: short stacking energy: -211.352 Base-Backbone interact. energy: -1.979 local terms energy: -234.549398 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -59.672 Dist. restrs. and SS energy: 0.853 (S_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: 412 Temperature: 1.050000 Total energy: -655.732798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.732798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.132933 (E_RNA) where: Base-Base interactions energy: -427.394 where: short stacking energy: -180.679 Base-Backbone interact. energy: 0.169 local terms energy: -228.907781 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -570.837016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.837016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.090947 (E_RNA) where: Base-Base interactions energy: -355.017 where: short stacking energy: -158.686 Base-Backbone interact. energy: -2.098 local terms energy: -213.975945 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.254 (S_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: -553.854588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.854588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.528290 (E_RNA) where: Base-Base interactions energy: -348.237 where: short stacking energy: -164.252 Base-Backbone interact. energy: 0.731 local terms energy: -207.021951 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -480.453313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.453313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.073214 (E_RNA) where: Base-Base interactions energy: -304.238 where: short stacking energy: -129.511 Base-Backbone interact. energy: 1.786 local terms energy: -178.621467 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -438.893507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.893507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.857193 (E_RNA) where: Base-Base interactions energy: -250.617 where: short stacking energy: -115.247 Base-Backbone interact. energy: -4.365 local terms energy: -184.875017 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -425.777571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.777571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.459517 (E_RNA) where: Base-Base interactions energy: -263.645 where: short stacking energy: -125.102 Base-Backbone interact. energy: -1.755 local terms energy: -161.059073 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.682 (S_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: 412 Temperature: 1.350000 Total energy: -331.675471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.675471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.528813 (E_RNA) where: Base-Base interactions energy: -181.259 where: short stacking energy: -74.859 Base-Backbone interact. energy: -1.437 local terms energy: -152.833157 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -1.841 Dist. restrs. and SS energy: 3.853 (S_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: 413 Temperature: 0.900000 Total energy: -806.934773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.934773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.700104 (E_RNA) where: Base-Base interactions energy: -568.815 where: short stacking energy: -229.398 Base-Backbone interact. energy: -2.908 local terms energy: -235.976883 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -59.843 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -786.595582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.595582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.594893 (E_RNA) where: Base-Base interactions energy: -517.715 where: short stacking energy: -225.640 Base-Backbone interact. energy: -1.527 local terms energy: -268.352966 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -67.180 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -765.524517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.524517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.811810 (E_RNA) where: Base-Base interactions energy: -537.921 where: short stacking energy: -208.159 Base-Backbone interact. energy: 2.115 local terms energy: -230.005164 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 0.287 (S_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: 413 Temperature: 1.050000 Total energy: -574.504818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.504818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.673514 (E_RNA) where: Base-Base interactions energy: -361.089 where: short stacking energy: -156.452 Base-Backbone interact. energy: -1.290 local terms energy: -212.294848 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.169 (S_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: 413 Temperature: 1.100000 Total energy: -667.169618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.169618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.017337 (E_RNA) where: Base-Base interactions energy: -441.534 where: short stacking energy: -173.602 Base-Backbone interact. energy: 1.226 local terms energy: -227.708778 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.848 (S_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: 413 Temperature: 1.150000 Total energy: -530.801550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.801550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.165442 (E_RNA) where: Base-Base interactions energy: -327.345 where: short stacking energy: -144.423 Base-Backbone interact. energy: 1.032 local terms energy: -204.852025 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -53.350 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -489.967998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.967998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.269740 (E_RNA) where: Base-Base interactions energy: -301.537 where: short stacking energy: -131.984 Base-Backbone interact. energy: -0.828 local terms energy: -187.905186 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. 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: -457.610042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.610042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.907563 (E_RNA) where: Base-Base interactions energy: -267.082 where: short stacking energy: -123.989 Base-Backbone interact. energy: -0.968 local terms energy: -189.857915 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -422.101949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.101949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.490251 (E_RNA) where: Base-Base interactions energy: -251.181 where: short stacking energy: -114.171 Base-Backbone interact. energy: 0.867 local terms energy: -172.176221 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.388 (S_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: 413 Temperature: 1.350000 Total energy: -354.015334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.015334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.286825 (E_RNA) where: Base-Base interactions energy: -211.655 where: short stacking energy: -106.187 Base-Backbone interact. energy: -0.180 local terms energy: -142.451318 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.271 (S_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: 414 Temperature: 0.900000 Total energy: -786.451277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.451277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.667401 (E_RNA) where: Base-Base interactions energy: -526.612 where: short stacking energy: -224.956 Base-Backbone interact. energy: 0.102 local terms energy: -260.157951 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -58.918 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -66.700 Dist. restrs. and SS energy: 0.216 (S_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: 414 Temperature: 0.950000 Total energy: -778.258492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.258492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.929772 (E_RNA) where: Base-Base interactions energy: -550.174 where: short stacking energy: -209.042 Base-Backbone interact. energy: -2.496 local terms energy: -226.260409 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -55.342 Dist. restrs. and SS energy: 0.671 (S_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: 414 Temperature: 1.000000 Total energy: -760.347074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.347074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.580172 (E_RNA) where: Base-Base interactions energy: -535.147 where: short stacking energy: -206.435 Base-Backbone interact. energy: 6.375 local terms energy: -231.808851 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -54.782 Dist. restrs. and SS energy: 0.233 (S_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: 414 Temperature: 1.050000 Total energy: -613.121796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.121796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.483150 (E_RNA) where: Base-Base interactions energy: -401.211 where: short stacking energy: -191.154 Base-Backbone interact. energy: 0.565 local terms energy: -212.837044 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.361 (S_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: 414 Temperature: 1.100000 Total energy: -645.209321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.209321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.753615 (E_RNA) where: Base-Base interactions energy: -431.638 where: short stacking energy: -180.266 Base-Backbone interact. energy: -0.611 local terms energy: -213.505416 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.544 (S_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: 414 Temperature: 1.150000 Total energy: -527.513079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.513079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.819829 (E_RNA) where: Base-Base interactions energy: -345.472 where: short stacking energy: -146.371 Base-Backbone interact. energy: 0.383 local terms energy: -182.731381 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -440.479142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.479142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.707733 (E_RNA) where: Base-Base interactions energy: -260.881 where: short stacking energy: -118.052 Base-Backbone interact. energy: 0.037 local terms energy: -183.863379 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -483.146376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.146376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.975971 (E_RNA) where: Base-Base interactions energy: -313.289 where: short stacking energy: -143.441 Base-Backbone interact. energy: -1.119 local terms energy: -169.567857 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -413.633344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.633344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.043884 (E_RNA) where: Base-Base interactions energy: -240.618 where: short stacking energy: -112.633 Base-Backbone interact. energy: 1.633 local terms energy: -175.059690 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -351.325328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.325328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.427624 (E_RNA) where: Base-Base interactions energy: -216.774 where: short stacking energy: -114.286 Base-Backbone interact. energy: 0.247 local terms energy: -140.900624 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 6.102 (S_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: 415 Temperature: 0.900000 Total energy: -787.050955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.050955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.056642 (E_RNA) where: Base-Base interactions energy: -541.850 where: short stacking energy: -235.128 Base-Backbone interact. energy: -0.173 local terms energy: -245.033386 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -62.640 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -763.049325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.049325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.082938 (E_RNA) where: Base-Base interactions energy: -541.687 where: short stacking energy: -209.140 Base-Backbone interact. energy: 2.315 local terms energy: -224.710911 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 1.034 (S_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: 415 Temperature: 1.000000 Total energy: -741.354181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.354181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.390716 (E_RNA) where: Base-Base interactions energy: -488.913 where: short stacking energy: -197.294 Base-Backbone interact. energy: -0.777 local terms energy: -251.700695 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: 0.037 (S_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: 415 Temperature: 1.050000 Total energy: -679.073384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.073384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.582667 (E_RNA) where: Base-Base interactions energy: -453.733 where: short stacking energy: -197.800 Base-Backbone interact. energy: -0.588 local terms energy: -225.262437 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -55.010 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -582.985905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.985905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.487158 (E_RNA) where: Base-Base interactions energy: -367.044 where: short stacking energy: -163.089 Base-Backbone interact. energy: -2.285 local terms energy: -214.158077 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.501 (S_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: 415 Temperature: 1.150000 Total energy: -570.505329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.505329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.938529 (E_RNA) where: Base-Base interactions energy: -363.112 where: short stacking energy: -170.279 Base-Backbone interact. energy: 0.190 local terms energy: -208.016068 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -476.604172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.604172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.977862 (E_RNA) where: Base-Base interactions energy: -293.013 where: short stacking energy: -134.145 Base-Backbone interact. energy: 0.195 local terms energy: -188.159296 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -425.384209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.384209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.541134 (E_RNA) where: Base-Base interactions energy: -262.355 where: short stacking energy: -130.284 Base-Backbone interact. energy: -1.143 local terms energy: -162.042401 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.157 (S_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: 415 Temperature: 1.300000 Total energy: -445.260014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.260014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.076159 (E_RNA) where: Base-Base interactions energy: -274.135 where: short stacking energy: -111.659 Base-Backbone interact. energy: -2.128 local terms energy: -169.813146 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -399.350203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.350203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.716852 (E_RNA) where: Base-Base interactions energy: -252.627 where: short stacking energy: -117.884 Base-Backbone interact. energy: -1.080 local terms energy: -148.008985 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 2.367 (S_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: 416 Temperature: 0.900000 Total energy: -801.006625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.006625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.397568 (E_RNA) where: Base-Base interactions energy: -562.800 where: short stacking energy: -209.787 Base-Backbone interact. energy: -3.422 local terms energy: -235.175679 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -56.998 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -765.541513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.541513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.076406 (E_RNA) where: Base-Base interactions energy: -518.249 where: short stacking energy: -214.220 Base-Backbone interact. energy: 1.143 local terms energy: -248.970626 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -56.691 Dist. restrs. and SS energy: 0.535 (S_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: 416 Temperature: 1.000000 Total energy: -764.884914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.884914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.657969 (E_RNA) where: Base-Base interactions energy: -542.199 where: short stacking energy: -214.539 Base-Backbone interact. energy: -0.981 local terms energy: -222.478246 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -54.890 Dist. restrs. and SS energy: 0.773 (S_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: 416 Temperature: 1.050000 Total energy: -703.805022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.805022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.185654 (E_RNA) where: Base-Base interactions energy: -477.767 where: short stacking energy: -209.751 Base-Backbone interact. energy: -0.944 local terms energy: -225.475168 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -55.369 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -600.077429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.077429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.483365 (E_RNA) where: Base-Base interactions energy: -418.735 where: short stacking energy: -175.514 Base-Backbone interact. energy: -1.659 local terms energy: -180.089331 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 0.406 (S_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: 416 Temperature: 1.150000 Total energy: -605.953856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.953856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.726172 (E_RNA) where: Base-Base interactions energy: -397.922 where: short stacking energy: -171.502 Base-Backbone interact. energy: -1.799 local terms energy: -207.005640 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -467.937341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.937341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.335865 (E_RNA) where: Base-Base interactions energy: -288.138 where: short stacking energy: -126.518 Base-Backbone interact. energy: -0.564 local terms energy: -179.633924 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -51.738 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -441.932603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.932603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.327818 (E_RNA) where: Base-Base interactions energy: -285.475 where: short stacking energy: -137.247 Base-Backbone interact. energy: -0.334 local terms energy: -156.518224 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.395 (S_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: 416 Temperature: 1.300000 Total energy: -439.376390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.376390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.082856 (E_RNA) where: Base-Base interactions energy: -266.471 where: short stacking energy: -118.797 Base-Backbone interact. energy: -2.266 local terms energy: -171.346387 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -388.476871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.476871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.136739 (E_RNA) where: Base-Base interactions energy: -251.871 where: short stacking energy: -117.093 Base-Backbone interact. energy: 1.397 local terms energy: -138.662613 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.660 (S_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: 417 Temperature: 0.900000 Total energy: -815.939048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.939048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.950905 (E_RNA) where: Base-Base interactions energy: -566.468 where: short stacking energy: -221.636 Base-Backbone interact. energy: -0.452 local terms energy: -250.030771 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -778.161900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.161900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.268774 (E_RNA) where: Base-Base interactions energy: -545.230 where: short stacking energy: -229.735 Base-Backbone interact. energy: 2.058 local terms energy: -235.097403 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -60.662 Dist. restrs. and SS energy: 0.107 (S_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: 417 Temperature: 1.000000 Total energy: -768.309650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.309650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.881361 (E_RNA) where: Base-Base interactions energy: -527.957 where: short stacking energy: -200.246 Base-Backbone interact. energy: -1.653 local terms energy: -239.271221 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -56.020 Dist. restrs. and SS energy: 0.572 (S_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: 417 Temperature: 1.050000 Total energy: -707.758802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.758802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.995249 (E_RNA) where: Base-Base interactions energy: -486.079 where: short stacking energy: -195.025 Base-Backbone interact. energy: -0.447 local terms energy: -221.469107 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 0.236 (S_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: 417 Temperature: 1.100000 Total energy: -592.742803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.742803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.226886 (E_RNA) where: Base-Base interactions energy: -377.608 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.173 local terms energy: -215.445557 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 0.484 (S_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: 417 Temperature: 1.150000 Total energy: -594.889056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.889056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.703727 (E_RNA) where: Base-Base interactions energy: -396.529 where: short stacking energy: -169.593 Base-Backbone interact. energy: 0.400 local terms energy: -199.574544 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -450.497615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.497615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.903401 (E_RNA) where: Base-Base interactions energy: -262.060 where: short stacking energy: -134.860 Base-Backbone interact. energy: 0.164 local terms energy: -190.007765 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -457.428355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.428355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.604630 (E_RNA) where: Base-Base interactions energy: -297.874 where: short stacking energy: -135.028 Base-Backbone interact. energy: 0.310 local terms energy: -160.041168 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -379.022385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.022385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.427156 (E_RNA) where: Base-Base interactions energy: -200.414 where: short stacking energy: -97.287 Base-Backbone interact. energy: -0.340 local terms energy: -178.672576 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -396.795088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.795088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.491404 (E_RNA) where: Base-Base interactions energy: -240.754 where: short stacking energy: -101.589 Base-Backbone interact. energy: -0.696 local terms energy: -156.042074 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -11.656 Dist. restrs. and SS energy: 0.696 (S_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: 418 Temperature: 0.900000 Total energy: -776.376619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.376619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.786322 (E_RNA) where: Base-Base interactions energy: -538.385 where: short stacking energy: -222.752 Base-Backbone interact. energy: -1.290 local terms energy: -237.111162 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -57.757 Dist. restrs. and SS energy: 0.410 (S_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: 418 Temperature: 0.950000 Total energy: -769.787235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.787235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.291877 (E_RNA) where: Base-Base interactions energy: -540.857 where: short stacking energy: -208.788 Base-Backbone interact. energy: -0.166 local terms energy: -229.268452 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.505 (S_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: 418 Temperature: 1.000000 Total energy: -743.404454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.404454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.646047 (E_RNA) where: Base-Base interactions energy: -538.572 where: short stacking energy: -224.203 Base-Backbone interact. energy: 0.966 local terms energy: -206.040041 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -53.108 Dist. restrs. and SS energy: 0.242 (S_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: 418 Temperature: 1.050000 Total energy: -701.564191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.564191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.655793 (E_RNA) where: Base-Base interactions energy: -465.225 where: short stacking energy: -204.781 Base-Backbone interact. energy: -1.268 local terms energy: -235.163160 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.092 (S_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: 418 Temperature: 1.100000 Total energy: -622.179683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.179683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.479015 (E_RNA) where: Base-Base interactions energy: -434.690 where: short stacking energy: -175.091 Base-Backbone interact. energy: 0.616 local terms energy: -188.404511 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.299 (S_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: 418 Temperature: 1.150000 Total energy: -577.080675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.080675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.547420 (E_RNA) where: Base-Base interactions energy: -379.929 where: short stacking energy: -142.902 Base-Backbone interact. energy: 2.079 local terms energy: -199.696941 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -468.743649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.743649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.082145 (E_RNA) where: Base-Base interactions energy: -288.017 where: short stacking energy: -123.945 Base-Backbone interact. energy: -0.846 local terms energy: -180.218963 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -478.126227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.126227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.455586 (E_RNA) where: Base-Base interactions energy: -302.608 where: short stacking energy: -128.406 Base-Backbone interact. energy: -2.151 local terms energy: -174.695706 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -458.283791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.283791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.934844 (E_RNA) where: Base-Base interactions energy: -284.260 where: short stacking energy: -132.164 Base-Backbone interact. energy: 0.182 local terms energy: -174.857516 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -375.452034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.452034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.834963 (E_RNA) where: Base-Base interactions energy: -209.256 where: short stacking energy: -104.819 Base-Backbone interact. energy: -1.643 local terms energy: -164.936081 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -17.703 Dist. restrs. and SS energy: 0.383 (S_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: 419 Temperature: 0.900000 Total energy: -776.864753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.864753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.771530 (E_RNA) where: Base-Base interactions energy: -527.498 where: short stacking energy: -220.860 Base-Backbone interact. energy: -0.264 local terms energy: -250.010033 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -65.525 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -778.474119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.474119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.036764 (E_RNA) where: Base-Base interactions energy: -528.432 where: short stacking energy: -219.195 Base-Backbone interact. energy: -1.178 local terms energy: -249.426907 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -62.806 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -755.273996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.273996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.050262 (E_RNA) where: Base-Base interactions energy: -514.244 where: short stacking energy: -207.943 Base-Backbone interact. energy: -1.820 local terms energy: -239.986383 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -59.085 Dist. restrs. and SS energy: 0.776 (S_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: 419 Temperature: 1.050000 Total energy: -703.502884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.502884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.411990 (E_RNA) where: Base-Base interactions energy: -472.072 where: short stacking energy: -199.685 Base-Backbone interact. energy: -2.122 local terms energy: -230.218552 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.909 (S_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: 419 Temperature: 1.100000 Total energy: -657.589663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.589663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.117174 (E_RNA) where: Base-Base interactions energy: -430.191 where: short stacking energy: -192.323 Base-Backbone interact. energy: -1.108 local terms energy: -226.818499 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -56.698 Dist. restrs. and SS energy: 0.528 (S_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: 419 Temperature: 1.150000 Total energy: -561.474119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.474119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052804 (E_RNA) where: Base-Base interactions energy: -378.893 where: short stacking energy: -168.073 Base-Backbone interact. energy: -1.375 local terms energy: -182.784324 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -445.471821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.471821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.459936 (E_RNA) where: Base-Base interactions energy: -275.378 where: short stacking energy: -131.426 Base-Backbone interact. energy: -0.796 local terms energy: -170.286161 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -480.670677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.670677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.958711 (E_RNA) where: Base-Base interactions energy: -305.857 where: short stacking energy: -118.204 Base-Backbone interact. energy: 2.094 local terms energy: -177.195010 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -435.016312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.016312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.641888 (E_RNA) where: Base-Base interactions energy: -258.682 where: short stacking energy: -113.528 Base-Backbone interact. energy: -0.002 local terms energy: -177.958264 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -363.904970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.904970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.336686 (E_RNA) where: Base-Base interactions energy: -206.316 where: short stacking energy: -87.608 Base-Backbone interact. energy: 0.256 local terms energy: -158.276759 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 0.432 (S_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: -793.253926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.253926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.051826 (E_RNA) where: Base-Base interactions energy: -550.990 where: short stacking energy: -230.647 Base-Backbone interact. energy: -0.196 local terms energy: -242.866361 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -43.456 tors. eta vs tors. theta energy: -62.397 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -778.966280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.966280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.303144 (E_RNA) where: Base-Base interactions energy: -530.170 where: short stacking energy: -205.354 Base-Backbone interact. energy: -2.207 local terms energy: -246.926404 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -60.265 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -759.255705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.255705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.594059 (E_RNA) where: Base-Base interactions energy: -528.654 where: short stacking energy: -204.265 Base-Backbone interact. energy: 7.397 local terms energy: -238.337361 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 0.338 (S_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: 420 Temperature: 1.050000 Total energy: -696.786737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.786737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.567039 (E_RNA) where: Base-Base interactions energy: -471.654 where: short stacking energy: -203.261 Base-Backbone interact. energy: 0.511 local terms energy: -226.424387 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -614.628904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.628904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.876240 (E_RNA) where: Base-Base interactions energy: -406.919 where: short stacking energy: -177.216 Base-Backbone interact. energy: -0.701 local terms energy: -207.256000 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.247 (S_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: 420 Temperature: 1.150000 Total energy: -626.645000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.645000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.935982 (E_RNA) where: Base-Base interactions energy: -417.420 where: short stacking energy: -171.780 Base-Backbone interact. energy: 0.241 local terms energy: -210.757572 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -507.314302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.314302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.443675 (E_RNA) where: Base-Base interactions energy: -317.597 where: short stacking energy: -118.306 Base-Backbone interact. energy: -1.859 local terms energy: -187.987604 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. 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: -457.666872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.666872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.153267 (E_RNA) where: Base-Base interactions energy: -287.077 where: short stacking energy: -137.490 Base-Backbone interact. energy: -0.544 local terms energy: -170.532120 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -437.336180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.336180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.589879 (E_RNA) where: Base-Base interactions energy: -264.704 where: short stacking energy: -119.140 Base-Backbone interact. energy: 1.156 local terms energy: -178.041389 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -349.050209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.050209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.169592 (E_RNA) where: Base-Base interactions energy: -185.395 where: short stacking energy: -98.812 Base-Backbone interact. energy: -0.578 local terms energy: -165.197046 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -17.909 Dist. restrs. and SS energy: 2.119 (S_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: -798.079551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.079551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.399243 (E_RNA) where: Base-Base interactions energy: -548.427 where: short stacking energy: -229.773 Base-Backbone interact. energy: -0.394 local terms energy: -249.578870 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -43.196 tors. eta vs tors. theta energy: -63.627 Dist. restrs. and SS energy: 0.320 (S_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: 421 Temperature: 0.950000 Total energy: -773.410746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.410746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.883265 (E_RNA) where: Base-Base interactions energy: -541.726 where: short stacking energy: -214.787 Base-Backbone interact. energy: -0.008 local terms energy: -232.149824 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -55.814 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -755.316975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.316975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.950992 (E_RNA) where: Base-Base interactions energy: -528.550 where: short stacking energy: -210.849 Base-Backbone interact. energy: 7.000 local terms energy: -234.400486 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -53.068 Dist. restrs. and SS energy: 0.634 (S_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: 421 Temperature: 1.050000 Total energy: -672.808560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.808560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.455690 (E_RNA) where: Base-Base interactions energy: -466.494 where: short stacking energy: -193.033 Base-Backbone interact. energy: -1.041 local terms energy: -205.919968 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.647 (S_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: 421 Temperature: 1.100000 Total energy: -607.271694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.271694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.955338 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -178.025 Base-Backbone interact. energy: 0.532 local terms energy: -210.755840 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -580.231771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.231771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.618538 (E_RNA) where: Base-Base interactions energy: -383.461 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.831 local terms energy: -196.326882 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -539.503939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.503939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.543971 (E_RNA) where: Base-Base interactions energy: -340.059 where: short stacking energy: -148.761 Base-Backbone interact. energy: 0.860 local terms energy: -200.345320 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -461.269769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.269769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.790523 (E_RNA) where: Base-Base interactions energy: -286.778 where: short stacking energy: -132.393 Base-Backbone interact. energy: -1.066 local terms energy: -173.946260 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. 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: -434.393531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.393531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.521793 (E_RNA) where: Base-Base interactions energy: -271.729 where: short stacking energy: -119.883 Base-Backbone interact. energy: -1.972 local terms energy: -160.820278 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -332.738453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.738453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.346540 (E_RNA) where: Base-Base interactions energy: -189.270 where: short stacking energy: -95.299 Base-Backbone interact. energy: -0.054 local terms energy: -144.021984 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -7.954 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -822.755829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.755829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.430786 (E_RNA) where: Base-Base interactions energy: -585.300 where: short stacking energy: -226.532 Base-Backbone interact. energy: 0.217 local terms energy: -238.348009 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -61.695 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -755.647474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.647474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.114272 (E_RNA) where: Base-Base interactions energy: -512.198 where: short stacking energy: -216.260 Base-Backbone interact. energy: -2.195 local terms energy: -241.720701 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -63.786 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -744.670149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.670149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.304138 (E_RNA) where: Base-Base interactions energy: -517.092 where: short stacking energy: -208.527 Base-Backbone interact. energy: -0.372 local terms energy: -227.840453 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.634 (S_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: 422 Temperature: 1.050000 Total energy: -678.810278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.810278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.310498 (E_RNA) where: Base-Base interactions energy: -475.009 where: short stacking energy: -197.812 Base-Backbone interact. energy: -0.827 local terms energy: -203.474729 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -637.350479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.350479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.313494 (E_RNA) where: Base-Base interactions energy: -419.477 where: short stacking energy: -179.242 Base-Backbone interact. energy: 4.719 local terms energy: -223.555101 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 0.963 (S_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: 422 Temperature: 1.150000 Total energy: -559.539525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.539525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.140130 (E_RNA) where: Base-Base interactions energy: -358.859 where: short stacking energy: -150.926 Base-Backbone interact. energy: 0.029 local terms energy: -201.309797 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -539.716986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.716986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.843672 (E_RNA) where: Base-Base interactions energy: -351.430 where: short stacking energy: -153.732 Base-Backbone interact. energy: -3.337 local terms energy: -185.076321 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -472.710750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.710750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.192014 (E_RNA) where: Base-Base interactions energy: -301.098 where: short stacking energy: -125.214 Base-Backbone interact. energy: -1.504 local terms energy: -170.589943 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. 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: -423.471144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.471144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.009072 (E_RNA) where: Base-Base interactions energy: -248.196 where: short stacking energy: -110.940 Base-Backbone interact. energy: -1.178 local terms energy: -174.634966 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -15.346 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -338.667864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.667864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.366492 (E_RNA) where: Base-Base interactions energy: -200.483 where: short stacking energy: -83.122 Base-Backbone interact. energy: -0.110 local terms energy: -138.773579 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: 0.893 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -831.683978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.683978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.753643 (E_RNA) where: Base-Base interactions energy: -565.128 where: short stacking energy: -222.271 Base-Backbone interact. energy: -2.012 local terms energy: -264.614431 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -62.752 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -767.100843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.100843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.461172 (E_RNA) where: Base-Base interactions energy: -516.418 where: short stacking energy: -208.804 Base-Backbone interact. energy: -2.124 local terms energy: -248.919684 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -58.693 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -742.413911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.413911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.095700 (E_RNA) where: Base-Base interactions energy: -510.002 where: short stacking energy: -203.210 Base-Backbone interact. energy: -0.486 local terms energy: -232.607461 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.682 (S_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: 423 Temperature: 1.050000 Total energy: -683.923100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.923100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.510456 (E_RNA) where: Base-Base interactions energy: -463.436 where: short stacking energy: -185.538 Base-Backbone interact. energy: 0.192 local terms energy: -221.266487 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -606.992737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.992737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.374724 (E_RNA) where: Base-Base interactions energy: -402.760 where: short stacking energy: -175.316 Base-Backbone interact. energy: -0.433 local terms energy: -204.181281 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.382 (S_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: 423 Temperature: 1.150000 Total energy: -606.487309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.487309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.988732 (E_RNA) where: Base-Base interactions energy: -396.916 where: short stacking energy: -171.254 Base-Backbone interact. energy: -2.298 local terms energy: -207.775058 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -538.571921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.571921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.001946 (E_RNA) where: Base-Base interactions energy: -333.545 where: short stacking energy: -144.463 Base-Backbone interact. energy: -0.536 local terms energy: -204.920256 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -459.421753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.421753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.567788 (E_RNA) where: Base-Base interactions energy: -296.165 where: short stacking energy: -118.844 Base-Backbone interact. energy: -1.882 local terms energy: -161.520682 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -438.167421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.167421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.615322 (E_RNA) where: Base-Base interactions energy: -269.280 where: short stacking energy: -126.001 Base-Backbone interact. energy: -0.024 local terms energy: -169.311145 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -317.803175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.803175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.591834 (E_RNA) where: Base-Base interactions energy: -174.028 where: short stacking energy: -74.417 Base-Backbone interact. energy: -0.222 local terms energy: -144.342083 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -831.121472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.121472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.755029 (E_RNA) where: Base-Base interactions energy: -572.618 where: short stacking energy: -229.663 Base-Backbone interact. energy: -1.221 local terms energy: -257.915873 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -56.628 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -59.060 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -775.517466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.517466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.399105 (E_RNA) where: Base-Base interactions energy: -540.433 where: short stacking energy: -241.293 Base-Backbone interact. energy: 4.121 local terms energy: -240.086681 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: 0.882 (S_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: 424 Temperature: 1.000000 Total energy: -767.464874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.464874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.184235 (E_RNA) where: Base-Base interactions energy: -531.687 where: short stacking energy: -205.090 Base-Backbone interact. energy: -3.395 local terms energy: -233.102032 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -59.116 Dist. restrs. and SS energy: 0.719 (S_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: 424 Temperature: 1.050000 Total energy: -669.072182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.072182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.572406 (E_RNA) where: Base-Base interactions energy: -448.522 where: short stacking energy: -180.228 Base-Backbone interact. energy: -1.428 local terms energy: -219.622665 where: bonds (distance) C4'-P energy: -55.688 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.500 (S_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: 424 Temperature: 1.100000 Total energy: -624.416460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.416460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.243093 (E_RNA) where: Base-Base interactions energy: -418.411 where: short stacking energy: -170.181 Base-Backbone interact. energy: 3.343 local terms energy: -210.175470 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -616.880304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.880304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.638733 (E_RNA) where: Base-Base interactions energy: -409.331 where: short stacking energy: -169.671 Base-Backbone interact. energy: 0.260 local terms energy: -208.567579 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -515.174909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.174909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.229412 (E_RNA) where: Base-Base interactions energy: -334.836 where: short stacking energy: -145.684 Base-Backbone interact. energy: 1.019 local terms energy: -182.412887 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -449.306737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.306737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.677899 (E_RNA) where: Base-Base interactions energy: -275.023 where: short stacking energy: -97.067 Base-Backbone interact. energy: -2.004 local terms energy: -172.651241 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -427.043061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.043061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.324801 (E_RNA) where: Base-Base interactions energy: -262.197 where: short stacking energy: -101.766 Base-Backbone interact. energy: -1.626 local terms energy: -163.500829 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -17.776 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -316.128597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.128597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.902842 (E_RNA) where: Base-Base interactions energy: -182.041 where: short stacking energy: -90.219 Base-Backbone interact. energy: 3.696 local terms energy: -138.557611 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -0.197 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -832.341223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.341223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.070263 (E_RNA) where: Base-Base interactions energy: -587.567 where: short stacking energy: -234.749 Base-Backbone interact. energy: -1.767 local terms energy: -243.736495 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -65.764 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -770.710307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.710307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.794607 (E_RNA) where: Base-Base interactions energy: -528.732 where: short stacking energy: -217.669 Base-Backbone interact. energy: -0.252 local terms energy: -241.810466 where: bonds (distance) C4'-P energy: -52.405 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -58.174 Dist. restrs. and SS energy: 0.084 (S_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: 425 Temperature: 1.000000 Total energy: -788.204136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.204136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.637196 (E_RNA) where: Base-Base interactions energy: -553.755 where: short stacking energy: -214.287 Base-Backbone interact. energy: 1.541 local terms energy: -236.423792 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -64.851 Dist. restrs. and SS energy: 0.433 (S_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: 425 Temperature: 1.050000 Total energy: -648.233650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.233650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.230854 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -179.883 Base-Backbone interact. energy: -1.428 local terms energy: -223.743979 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 1.997 (S_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: 425 Temperature: 1.100000 Total energy: -666.894140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.894140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.400463 (E_RNA) where: Base-Base interactions energy: -462.704 where: short stacking energy: -189.733 Base-Backbone interact. energy: 0.884 local terms energy: -205.580321 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -607.361098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.361098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.161853 (E_RNA) where: Base-Base interactions energy: -388.189 where: short stacking energy: -161.152 Base-Backbone interact. energy: -1.903 local terms energy: -218.070158 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -486.892130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.892130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.042142 (E_RNA) where: Base-Base interactions energy: -304.073 where: short stacking energy: -138.166 Base-Backbone interact. energy: -0.685 local terms energy: -182.284338 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -480.424651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.424651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.861943 (E_RNA) where: Base-Base interactions energy: -292.890 where: short stacking energy: -142.358 Base-Backbone interact. energy: 0.229 local terms energy: -188.201714 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -403.526592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.526592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.778286 (E_RNA) where: Base-Base interactions energy: -252.691 where: short stacking energy: -109.824 Base-Backbone interact. energy: -0.703 local terms energy: -150.383942 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -12.171 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -300.682853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.682853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.389125 (E_RNA) where: Base-Base interactions energy: -166.498 where: short stacking energy: -88.066 Base-Backbone interact. energy: 0.602 local terms energy: -137.492797 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -1.595 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -809.298048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.298048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.150770 (E_RNA) where: Base-Base interactions energy: -559.209 where: short stacking energy: -217.025 Base-Backbone interact. energy: -2.892 local terms energy: -248.049175 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -62.534 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -771.226682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.226682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.398929 (E_RNA) where: Base-Base interactions energy: -535.710 where: short stacking energy: -224.142 Base-Backbone interact. energy: 0.885 local terms energy: -236.573503 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -67.990 Dist. restrs. and SS energy: 0.172 (S_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: 426 Temperature: 1.000000 Total energy: -765.517168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.517168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.675015 (E_RNA) where: Base-Base interactions energy: -528.585 where: short stacking energy: -214.453 Base-Backbone interact. energy: -1.007 local terms energy: -237.083291 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -55.080 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -645.226105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.226105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.788048 (E_RNA) where: Base-Base interactions energy: -439.538 where: short stacking energy: -176.467 Base-Backbone interact. energy: 0.843 local terms energy: -208.092207 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 1.562 (S_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: 426 Temperature: 1.100000 Total energy: -676.292869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.292869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.863738 (E_RNA) where: Base-Base interactions energy: -468.281 where: short stacking energy: -189.878 Base-Backbone interact. energy: 1.292 local terms energy: -209.874690 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -585.591815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.591815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.745704 (E_RNA) where: Base-Base interactions energy: -377.194 where: short stacking energy: -175.017 Base-Backbone interact. energy: -0.282 local terms energy: -209.269140 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -475.830539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.830539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.253753 (E_RNA) where: Base-Base interactions energy: -282.406 where: short stacking energy: -138.807 Base-Backbone interact. energy: -1.199 local terms energy: -192.648972 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -446.300527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.300527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.519918 (E_RNA) where: Base-Base interactions energy: -266.452 where: short stacking energy: -129.361 Base-Backbone interact. energy: -0.999 local terms energy: -180.068583 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -426.682030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.682030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.513832 (E_RNA) where: Base-Base interactions energy: -261.053 where: short stacking energy: -133.099 Base-Backbone interact. energy: -1.134 local terms energy: -165.326797 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -320.200345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.200345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.100775 (E_RNA) where: Base-Base interactions energy: -194.278 where: short stacking energy: -95.339 Base-Backbone interact. energy: -1.500 local terms energy: -125.322778 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -830.897027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.897027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.219158 (E_RNA) where: Base-Base interactions energy: -570.681 where: short stacking energy: -224.125 Base-Backbone interact. energy: -3.348 local terms energy: -258.190181 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -65.542 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -768.943693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.943693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.090958 (E_RNA) where: Base-Base interactions energy: -535.054 where: short stacking energy: -207.427 Base-Backbone interact. energy: -0.061 local terms energy: -233.976039 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -761.538355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.538355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.590535 (E_RNA) where: Base-Base interactions energy: -531.821 where: short stacking energy: -217.849 Base-Backbone interact. energy: -1.483 local terms energy: -228.286848 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -66.429 Dist. restrs. and SS energy: 0.052 (S_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: 427 Temperature: 1.050000 Total energy: -651.084346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.084346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.519787 (E_RNA) where: Base-Base interactions energy: -453.083 where: short stacking energy: -208.514 Base-Backbone interact. energy: 1.851 local terms energy: -201.287094 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 1.435 (S_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: 427 Temperature: 1.100000 Total energy: -674.217361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.217361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.003717 (E_RNA) where: Base-Base interactions energy: -459.536 where: short stacking energy: -178.531 Base-Backbone interact. energy: -1.453 local terms energy: -214.014696 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -562.404510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.404510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.809087 (E_RNA) where: Base-Base interactions energy: -376.277 where: short stacking energy: -152.808 Base-Backbone interact. energy: 1.185 local terms energy: -187.716815 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -485.693220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.693220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.168903 (E_RNA) where: Base-Base interactions energy: -294.470 where: short stacking energy: -140.900 Base-Backbone interact. energy: -0.040 local terms energy: -191.658938 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -433.023416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.023416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.545933 (E_RNA) where: Base-Base interactions energy: -256.037 where: short stacking energy: -104.532 Base-Backbone interact. energy: -1.237 local terms energy: -176.271938 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -383.399719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.399719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.587174 (E_RNA) where: Base-Base interactions energy: -228.760 where: short stacking energy: -113.905 Base-Backbone interact. energy: -0.453 local terms energy: -154.373439 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -17.190 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -364.331033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.331033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.839651 (E_RNA) where: Base-Base interactions energy: -215.512 where: short stacking energy: -94.635 Base-Backbone interact. energy: 0.768 local terms energy: -150.095876 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 0.509 (S_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: 428 Temperature: 0.900000 Total energy: -807.622957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.622957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.756909 (E_RNA) where: Base-Base interactions energy: -576.687 where: short stacking energy: -234.700 Base-Backbone interact. energy: -1.222 local terms energy: -229.847800 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -64.389 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -780.905264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.905264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.808160 (E_RNA) where: Base-Base interactions energy: -546.448 where: short stacking energy: -208.529 Base-Backbone interact. energy: -1.447 local terms energy: -233.913156 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -56.820 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -749.375614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.375614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.107627 (E_RNA) where: Base-Base interactions energy: -511.716 where: short stacking energy: -212.091 Base-Backbone interact. energy: 1.812 local terms energy: -240.203330 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -60.746 Dist. restrs. and SS energy: 0.732 (S_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: 428 Temperature: 1.050000 Total energy: -681.802196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.802196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.845290 (E_RNA) where: Base-Base interactions energy: -463.357 where: short stacking energy: -184.942 Base-Backbone interact. energy: -1.214 local terms energy: -218.274516 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: 1.043 (S_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: 428 Temperature: 1.100000 Total energy: -662.191052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.191052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.302523 (E_RNA) where: Base-Base interactions energy: -458.671 where: short stacking energy: -185.494 Base-Backbone interact. energy: 1.616 local terms energy: -205.247681 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -591.805384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.805384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121711 (E_RNA) where: Base-Base interactions energy: -399.017 where: short stacking energy: -157.353 Base-Backbone interact. energy: -1.038 local terms energy: -192.067409 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -490.147933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.147933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.847307 (E_RNA) where: Base-Base interactions energy: -301.326 where: short stacking energy: -144.519 Base-Backbone interact. energy: -0.083 local terms energy: -189.437973 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -487.146992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.146992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.728857 (E_RNA) where: Base-Base interactions energy: -294.075 where: short stacking energy: -147.032 Base-Backbone interact. energy: -1.401 local terms energy: -192.252589 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -402.318381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.318381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.795879 (E_RNA) where: Base-Base interactions energy: -248.967 where: short stacking energy: -104.116 Base-Backbone interact. energy: 1.307 local terms energy: -155.136652 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -357.703364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.703364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.878649 (E_RNA) where: Base-Base interactions energy: -199.502 where: short stacking energy: -93.418 Base-Backbone interact. energy: -1.674 local terms energy: -156.702630 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.175 (S_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: 429 Temperature: 0.900000 Total energy: -814.193922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.193922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.183693 (E_RNA) where: Base-Base interactions energy: -559.270 where: short stacking energy: -224.764 Base-Backbone interact. energy: 1.185 local terms energy: -260.097803 where: bonds (distance) C4'-P energy: -55.223 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -66.574 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -769.314626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.314626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.316512 (E_RNA) where: Base-Base interactions energy: -525.417 where: short stacking energy: -207.433 Base-Backbone interact. energy: 0.582 local terms energy: -244.480746 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -54.986 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -752.542696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.542696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.745794 (E_RNA) where: Base-Base interactions energy: -509.895 where: short stacking energy: -207.155 Base-Backbone interact. energy: 0.340 local terms energy: -243.190963 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -59.914 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -697.794392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.794392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.283466 (E_RNA) where: Base-Base interactions energy: -472.266 where: short stacking energy: -185.388 Base-Backbone interact. energy: 0.929 local terms energy: -227.947294 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 1.489 (S_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: -620.589716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.589716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.500148 (E_RNA) where: Base-Base interactions energy: -396.055 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.441 local terms energy: -225.004164 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -599.797683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.797683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.954570 (E_RNA) where: Base-Base interactions energy: -391.754 where: short stacking energy: -162.645 Base-Backbone interact. energy: 1.211 local terms energy: -209.411785 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -484.388863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.388863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.300410 (E_RNA) where: Base-Base interactions energy: -276.085 where: short stacking energy: -132.767 Base-Backbone interact. energy: 2.316 local terms energy: -211.531728 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -439.740407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.740407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.447138 (E_RNA) where: Base-Base interactions energy: -272.037 where: short stacking energy: -133.688 Base-Backbone interact. energy: 1.085 local terms energy: -169.495429 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. 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: -403.284433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.284433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.435176 (E_RNA) where: Base-Base interactions energy: -257.757 where: short stacking energy: -128.097 Base-Backbone interact. energy: 0.265 local terms energy: -145.942612 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -365.314163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.314163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.611503 (E_RNA) where: Base-Base interactions energy: -219.186 where: short stacking energy: -108.060 Base-Backbone interact. energy: -0.677 local terms energy: -145.749236 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.297 (S_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: 430 Temperature: 0.900000 Total energy: -805.969321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.969321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.525997 (E_RNA) where: Base-Base interactions energy: -553.212 where: short stacking energy: -214.644 Base-Backbone interact. energy: 2.851 local terms energy: -256.164875 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -58.280 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -64.734 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -787.795426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.795426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.957179 (E_RNA) where: Base-Base interactions energy: -544.572 where: short stacking energy: -209.009 Base-Backbone interact. energy: -2.117 local terms energy: -241.268244 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -743.185012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.185012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.378179 (E_RNA) where: Base-Base interactions energy: -525.077 where: short stacking energy: -216.525 Base-Backbone interact. energy: -0.928 local terms energy: -217.373902 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -58.591 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -675.631308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.631308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.717949 (E_RNA) where: Base-Base interactions energy: -452.577 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.677 local terms energy: -223.463733 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 1.087 (S_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: 430 Temperature: 1.100000 Total energy: -653.657228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.657228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.887006 (E_RNA) where: Base-Base interactions energy: -438.788 where: short stacking energy: -193.365 Base-Backbone interact. energy: 0.392 local terms energy: -215.490836 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.230 (S_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: 430 Temperature: 1.150000 Total energy: -621.807472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.807472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.428063 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.934 local terms energy: -223.481222 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -474.941041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.941041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.224954 (E_RNA) where: Base-Base interactions energy: -289.480 where: short stacking energy: -114.355 Base-Backbone interact. energy: -2.054 local terms energy: -183.690753 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -25.245 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -450.069152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.069152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.726922 (E_RNA) where: Base-Base interactions energy: -266.175 where: short stacking energy: -124.490 Base-Backbone interact. energy: 1.491 local terms energy: -186.042953 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -367.592503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.592503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.907523 (E_RNA) where: Base-Base interactions energy: -211.960 where: short stacking energy: -94.993 Base-Backbone interact. energy: 6.777 local terms energy: -162.724441 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -10.333 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -422.617532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.617532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.412803 (E_RNA) where: Base-Base interactions energy: -252.228 where: short stacking energy: -118.889 Base-Backbone interact. energy: -0.993 local terms energy: -170.191299 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.795 (S_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: 431 Temperature: 0.900000 Total energy: -797.918787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.918787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.686418 (E_RNA) where: Base-Base interactions energy: -551.401 where: short stacking energy: -225.664 Base-Backbone interact. energy: -0.122 local terms energy: -247.163382 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -64.816 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -793.262695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.262695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.640514 (E_RNA) where: Base-Base interactions energy: -557.087 where: short stacking energy: -205.078 Base-Backbone interact. energy: -0.414 local terms energy: -236.139669 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -731.354304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.354304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.320675 (E_RNA) where: Base-Base interactions energy: -494.745 where: short stacking energy: -220.320 Base-Backbone interact. energy: 1.898 local terms energy: -239.474212 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -58.313 Dist. restrs. and SS energy: 0.966 (S_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: 431 Temperature: 1.050000 Total energy: -675.927826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.927826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.404817 (E_RNA) where: Base-Base interactions energy: -457.467 where: short stacking energy: -189.181 Base-Backbone interact. energy: 1.803 local terms energy: -220.740526 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -54.655 Dist. restrs. and SS energy: 0.477 (S_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: 431 Temperature: 1.100000 Total energy: -645.726984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.726984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.928531 (E_RNA) where: Base-Base interactions energy: -417.980 where: short stacking energy: -185.043 Base-Backbone interact. energy: 0.261 local terms energy: -229.209029 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -59.400 Dist. restrs. and SS energy: 1.202 (S_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: 431 Temperature: 1.150000 Total energy: -581.158412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.158412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.798774 (E_RNA) where: Base-Base interactions energy: -375.384 where: short stacking energy: -161.156 Base-Backbone interact. energy: -1.604 local terms energy: -204.809857 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -453.481685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.481685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.947684 (E_RNA) where: Base-Base interactions energy: -273.461 where: short stacking energy: -120.558 Base-Backbone interact. energy: -1.013 local terms energy: -179.473370 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -459.540040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.540040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.846504 (E_RNA) where: Base-Base interactions energy: -275.127 where: short stacking energy: -135.870 Base-Backbone interact. energy: 1.249 local terms energy: -186.968796 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -376.491900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.491900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.551314 (E_RNA) where: Base-Base interactions energy: -213.226 where: short stacking energy: -102.861 Base-Backbone interact. energy: 1.129 local terms energy: -165.454211 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -6.798 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -420.880866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.880866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.368858 (E_RNA) where: Base-Base interactions energy: -269.652 where: short stacking energy: -109.312 Base-Backbone interact. energy: -0.780 local terms energy: -150.936957 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.488 (S_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: 432 Temperature: 0.900000 Total energy: -825.688482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.688482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.814464 (E_RNA) where: Base-Base interactions energy: -576.014 where: short stacking energy: -222.065 Base-Backbone interact. energy: -2.715 local terms energy: -248.085828 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -59.873 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -790.212699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.212699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.592712 (E_RNA) where: Base-Base interactions energy: -562.124 where: short stacking energy: -208.468 Base-Backbone interact. energy: 1.690 local terms energy: -230.158529 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -731.714670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.714670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.028725 (E_RNA) where: Base-Base interactions energy: -495.068 where: short stacking energy: -207.236 Base-Backbone interact. energy: 0.856 local terms energy: -237.816374 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -56.104 Dist. restrs. and SS energy: 0.314 (S_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: 432 Temperature: 1.050000 Total energy: -680.073369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.073369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.386908 (E_RNA) where: Base-Base interactions energy: -461.305 where: short stacking energy: -186.385 Base-Backbone interact. energy: 0.163 local terms energy: -219.244728 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.314 (S_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: 432 Temperature: 1.100000 Total energy: -623.505956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.505956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.805970 (E_RNA) where: Base-Base interactions energy: -420.953 where: short stacking energy: -168.252 Base-Backbone interact. energy: 0.143 local terms energy: -203.996461 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 1.300 (S_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: 432 Temperature: 1.150000 Total energy: -596.735686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.735686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.194834 (E_RNA) where: Base-Base interactions energy: -392.510 where: short stacking energy: -167.619 Base-Backbone interact. energy: 2.602 local terms energy: -207.286218 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -494.412043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.412043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.617643 (E_RNA) where: Base-Base interactions energy: -303.006 where: short stacking energy: -136.665 Base-Backbone interact. energy: -1.547 local terms energy: -190.064400 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -459.497275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.497275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.581564 (E_RNA) where: Base-Base interactions energy: -303.765 where: short stacking energy: -148.556 Base-Backbone interact. energy: 0.373 local terms energy: -156.189612 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. 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: -419.111933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.111933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.925932 (E_RNA) where: Base-Base interactions energy: -254.551 where: short stacking energy: -105.205 Base-Backbone interact. energy: -1.358 local terms energy: -164.017180 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -24.356 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -364.606996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.606996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.644356 (E_RNA) where: Base-Base interactions energy: -212.420 where: short stacking energy: -101.969 Base-Backbone interact. energy: -1.717 local terms energy: -150.506684 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -10.572 Dist. restrs. and SS energy: 0.037 (S_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: 433 Temperature: 0.900000 Total energy: -817.806953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.806953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.624382 (E_RNA) where: Base-Base interactions energy: -572.635 where: short stacking energy: -234.076 Base-Backbone interact. energy: -1.563 local terms energy: -244.426912 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -66.146 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -741.711505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.711505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.918791 (E_RNA) where: Base-Base interactions energy: -499.497 where: short stacking energy: -213.793 Base-Backbone interact. energy: 0.327 local terms energy: -242.749217 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -58.409 Dist. restrs. and SS energy: 0.207 (S_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: 433 Temperature: 1.000000 Total energy: -759.067077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.067077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.957968 (E_RNA) where: Base-Base interactions energy: -529.810 where: short stacking energy: -200.527 Base-Backbone interact. energy: -0.350 local terms energy: -229.798443 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -55.107 Dist. restrs. and SS energy: 0.891 (S_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: 433 Temperature: 1.050000 Total energy: -667.356253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.356253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.291500 (E_RNA) where: Base-Base interactions energy: -463.618 where: short stacking energy: -183.415 Base-Backbone interact. energy: 0.129 local terms energy: -204.802185 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.935 (S_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: 433 Temperature: 1.100000 Total energy: -632.211464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.211464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.784127 (E_RNA) where: Base-Base interactions energy: -426.138 where: short stacking energy: -183.530 Base-Backbone interact. energy: 0.169 local terms energy: -206.814444 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.573 (S_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: 433 Temperature: 1.150000 Total energy: -587.117858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.117858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.765470 (E_RNA) where: Base-Base interactions energy: -384.698 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.416 local terms energy: -202.651126 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -482.993849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.993849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.587499 (E_RNA) where: Base-Base interactions energy: -297.283 where: short stacking energy: -149.912 Base-Backbone interact. energy: -0.780 local terms energy: -185.524149 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -458.519835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.519835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.822892 (E_RNA) where: Base-Base interactions energy: -286.357 where: short stacking energy: -130.979 Base-Backbone interact. energy: -0.994 local terms energy: -171.472485 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -23.764 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. 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: -389.469342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.469342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.633027 (E_RNA) where: Base-Base interactions energy: -245.733 where: short stacking energy: -119.845 Base-Backbone interact. energy: -1.227 local terms energy: -142.672737 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -350.831778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.831778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.237713 (E_RNA) where: Base-Base interactions energy: -208.763 where: short stacking energy: -107.171 Base-Backbone interact. energy: 0.765 local terms energy: -143.239736 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 0.406 (S_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: 434 Temperature: 0.900000 Total energy: -813.213475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.213475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.860001 (E_RNA) where: Base-Base interactions energy: -555.341 where: short stacking energy: -238.177 Base-Backbone interact. energy: 0.887 local terms energy: -259.406258 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -57.937 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -67.776 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -762.794715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.794715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.397314 (E_RNA) where: Base-Base interactions energy: -522.278 where: short stacking energy: -204.963 Base-Backbone interact. energy: -0.300 local terms energy: -240.819288 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -54.325 Dist. restrs. and SS energy: 0.603 (S_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: 434 Temperature: 1.000000 Total energy: -777.603454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.603454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.824773 (E_RNA) where: Base-Base interactions energy: -555.927 where: short stacking energy: -227.967 Base-Backbone interact. energy: 3.363 local terms energy: -226.260334 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -59.057 Dist. restrs. and SS energy: 1.221 (S_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: 434 Temperature: 1.050000 Total energy: -667.682336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.682336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.786635 (E_RNA) where: Base-Base interactions energy: -442.419 where: short stacking energy: -192.938 Base-Backbone interact. energy: 2.504 local terms energy: -228.871305 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 1.104 (S_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: 434 Temperature: 1.100000 Total energy: -630.916622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.916622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.147803 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.154 local terms energy: -218.922036 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 1.231 (S_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: 434 Temperature: 1.150000 Total energy: -558.258870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.258870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.575781 (E_RNA) where: Base-Base interactions energy: -357.084 where: short stacking energy: -149.086 Base-Backbone interact. energy: -2.079 local terms energy: -199.412667 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -468.258079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.258079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.731864 (E_RNA) where: Base-Base interactions energy: -288.780 where: short stacking energy: -146.933 Base-Backbone interact. energy: 0.654 local terms energy: -181.606344 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -454.948768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.948768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.179054 (E_RNA) where: Base-Base interactions energy: -262.577 where: short stacking energy: -113.484 Base-Backbone interact. energy: 0.248 local terms energy: -192.850279 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -436.381910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.381910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.491416 (E_RNA) where: Base-Base interactions energy: -245.862 where: short stacking energy: -114.096 Base-Backbone interact. energy: 1.757 local terms energy: -192.386048 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -368.286513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.286513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.842764 (E_RNA) where: Base-Base interactions energy: -223.418 where: short stacking energy: -108.843 Base-Backbone interact. energy: -0.406 local terms energy: -145.018384 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.556 (S_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: 435 Temperature: 0.900000 Total energy: -805.397295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.397295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.120226 (E_RNA) where: Base-Base interactions energy: -549.735 where: short stacking energy: -222.522 Base-Backbone interact. energy: -0.973 local terms energy: -255.413036 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -43.221 tors. eta vs tors. theta energy: -59.001 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -781.943767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.943767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.248663 (E_RNA) where: Base-Base interactions energy: -539.779 where: short stacking energy: -211.526 Base-Backbone interact. energy: 5.630 local terms energy: -248.099132 where: bonds (distance) C4'-P energy: -52.316 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -53.506 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -740.502492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.502492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.755295 (E_RNA) where: Base-Base interactions energy: -500.405 where: short stacking energy: -208.928 Base-Backbone interact. energy: -0.711 local terms energy: -239.639774 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -58.345 Dist. restrs. and SS energy: 0.253 (S_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: 435 Temperature: 1.050000 Total energy: -671.757131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.757131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.037574 (E_RNA) where: Base-Base interactions energy: -453.687 where: short stacking energy: -193.769 Base-Backbone interact. energy: 0.569 local terms energy: -219.919190 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 1.280 (S_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: 435 Temperature: 1.100000 Total energy: -637.160819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.160819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.480449 (E_RNA) where: Base-Base interactions energy: -405.685 where: short stacking energy: -180.805 Base-Backbone interact. energy: -2.475 local terms energy: -230.320861 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 1.320 (S_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: 435 Temperature: 1.150000 Total energy: -573.827102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.827102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.719623 (E_RNA) where: Base-Base interactions energy: -360.809 where: short stacking energy: -158.308 Base-Backbone interact. energy: -1.559 local terms energy: -212.352102 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -466.862943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.862943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.824265 (E_RNA) where: Base-Base interactions energy: -287.967 where: short stacking energy: -133.388 Base-Backbone interact. energy: -0.768 local terms energy: -179.089565 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -456.487627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.487627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.932630 (E_RNA) where: Base-Base interactions energy: -285.715 where: short stacking energy: -149.095 Base-Backbone interact. energy: 0.607 local terms energy: -171.824393 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -404.032174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.032174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.648267 (E_RNA) where: Base-Base interactions energy: -238.997 where: short stacking energy: -124.934 Base-Backbone interact. energy: -0.759 local terms energy: -166.892707 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -18.747 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -327.229117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.229117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.008119 (E_RNA) where: Base-Base interactions energy: -184.292 where: short stacking energy: -77.930 Base-Backbone interact. energy: 0.759 local terms energy: -144.475119 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -7.052 Dist. restrs. and SS energy: 0.779 (S_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: 436 Temperature: 0.900000 Total energy: -798.730634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.730634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.871844 (E_RNA) where: Base-Base interactions energy: -547.430 where: short stacking energy: -223.660 Base-Backbone interact. energy: -1.336 local terms energy: -250.105730 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -56.313 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -62.440 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -769.499753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.499753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.828561 (E_RNA) where: Base-Base interactions energy: -542.763 where: short stacking energy: -202.670 Base-Backbone interact. energy: -1.200 local terms energy: -225.865272 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -58.206 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. 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: -730.547063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.547063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.644358 (E_RNA) where: Base-Base interactions energy: -491.711 where: short stacking energy: -190.372 Base-Backbone interact. energy: -0.841 local terms energy: -238.092415 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 0.097 (S_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: 436 Temperature: 1.050000 Total energy: -699.264393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.264393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.737319 (E_RNA) where: Base-Base interactions energy: -477.869 where: short stacking energy: -203.294 Base-Backbone interact. energy: 0.299 local terms energy: -222.166872 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -54.398 Dist. restrs. and SS energy: 0.473 (S_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: 436 Temperature: 1.100000 Total energy: -629.426269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.426269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.143934 (E_RNA) where: Base-Base interactions energy: -400.138 where: short stacking energy: -178.253 Base-Backbone interact. energy: -0.133 local terms energy: -229.873064 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.718 (S_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: 436 Temperature: 1.150000 Total energy: -580.356089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.356089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.353921 (E_RNA) where: Base-Base interactions energy: -397.976 where: short stacking energy: -174.065 Base-Backbone interact. energy: -0.661 local terms energy: -183.716467 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -469.747747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.747747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.716727 (E_RNA) where: Base-Base interactions energy: -278.102 where: short stacking energy: -125.888 Base-Backbone interact. energy: -0.253 local terms energy: -192.361929 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -462.977706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.977706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.491762 (E_RNA) where: Base-Base interactions energy: -280.281 where: short stacking energy: -136.534 Base-Backbone interact. energy: -0.627 local terms energy: -182.584316 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -407.726545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.726545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.988173 (E_RNA) where: Base-Base interactions energy: -248.472 where: short stacking energy: -102.626 Base-Backbone interact. energy: -0.877 local terms energy: -158.639317 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -396.356715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.356715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.119616 (E_RNA) where: Base-Base interactions energy: -223.691 where: short stacking energy: -107.438 Base-Backbone interact. energy: 2.433 local terms energy: -175.861513 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 0.763 (S_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: 437 Temperature: 0.900000 Total energy: -822.670323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.670323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.794715 (E_RNA) where: Base-Base interactions energy: -563.699 where: short stacking energy: -229.006 Base-Backbone interact. energy: -2.570 local terms energy: -256.525639 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -44.333 tors. eta vs tors. theta energy: -66.006 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -772.308660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.308660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.743595 (E_RNA) where: Base-Base interactions energy: -532.090 where: short stacking energy: -214.297 Base-Backbone interact. energy: -0.426 local terms energy: -241.227357 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -61.625 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -737.469855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.469855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.848017 (E_RNA) where: Base-Base interactions energy: -488.872 where: short stacking energy: -217.285 Base-Backbone interact. energy: 0.150 local terms energy: -249.125903 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -60.348 Dist. restrs. and SS energy: 0.378 (S_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: 437 Temperature: 1.050000 Total energy: -701.813422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.813422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.381895 (E_RNA) where: Base-Base interactions energy: -468.612 where: short stacking energy: -209.232 Base-Backbone interact. energy: 1.203 local terms energy: -234.973584 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: 0.568 (S_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: 437 Temperature: 1.100000 Total energy: -631.696065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.696065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.727249 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -187.718 Base-Backbone interact. energy: 1.199 local terms energy: -202.305017 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -582.598711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.598711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.406462 (E_RNA) where: Base-Base interactions energy: -393.059 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.705 local terms energy: -189.643100 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -463.062593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.062593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.209993 (E_RNA) where: Base-Base interactions energy: -284.504 where: short stacking energy: -125.169 Base-Backbone interact. energy: 0.344 local terms energy: -179.049339 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -439.334046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.334046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.221137 (E_RNA) where: Base-Base interactions energy: -259.644 where: short stacking energy: -135.664 Base-Backbone interact. energy: 0.729 local terms energy: -182.305288 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -56.421 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -404.360490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.360490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.861328 (E_RNA) where: Base-Base interactions energy: -253.475 where: short stacking energy: -100.024 Base-Backbone interact. energy: 0.097 local terms energy: -152.483032 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -390.378400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.378400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.364913 (E_RNA) where: Base-Base interactions energy: -234.715 where: short stacking energy: -109.186 Base-Backbone interact. energy: -0.461 local terms energy: -156.189606 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.987 (S_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: 438 Temperature: 0.900000 Total energy: -797.633352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.633352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.985749 (E_RNA) where: Base-Base interactions energy: -551.812 where: short stacking energy: -226.280 Base-Backbone interact. energy: -2.914 local terms energy: -243.259749 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -61.208 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -800.561610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.561610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.774421 (E_RNA) where: Base-Base interactions energy: -558.046 where: short stacking energy: -222.498 Base-Backbone interact. energy: -0.233 local terms energy: -242.495920 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -56.874 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -722.608719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.608719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.962707 (E_RNA) where: Base-Base interactions energy: -488.560 where: short stacking energy: -192.770 Base-Backbone interact. energy: -1.408 local terms energy: -232.994302 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: 0.354 (S_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: 438 Temperature: 1.050000 Total energy: -685.436299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.436299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.614891 (E_RNA) where: Base-Base interactions energy: -467.246 where: short stacking energy: -186.868 Base-Backbone interact. energy: 0.232 local terms energy: -218.601052 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.179 (S_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: 438 Temperature: 1.100000 Total energy: -636.268259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.268259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.322373 (E_RNA) where: Base-Base interactions energy: -425.925 where: short stacking energy: -188.709 Base-Backbone interact. energy: 0.180 local terms energy: -211.577502 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -576.901972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.901972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.236897 (E_RNA) where: Base-Base interactions energy: -383.631 where: short stacking energy: -156.171 Base-Backbone interact. energy: -1.219 local terms energy: -192.387577 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -446.083757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.083757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.116859 (E_RNA) where: Base-Base interactions energy: -262.201 where: short stacking energy: -120.030 Base-Backbone interact. energy: 0.418 local terms energy: -185.334370 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -436.718754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.718754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.741377 (E_RNA) where: Base-Base interactions energy: -265.137 where: short stacking energy: -124.555 Base-Backbone interact. energy: -1.042 local terms energy: -172.561805 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -429.757675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.757675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.334030 (E_RNA) where: Base-Base interactions energy: -253.972 where: short stacking energy: -120.790 Base-Backbone interact. energy: -0.377 local terms energy: -175.985069 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. 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: -400.869123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.869123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.069383 (E_RNA) where: Base-Base interactions energy: -232.052 where: short stacking energy: -111.826 Base-Backbone interact. energy: 1.935 local terms energy: -173.952584 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -822.218902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.218902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.616337 (E_RNA) where: Base-Base interactions energy: -568.051 where: short stacking energy: -240.316 Base-Backbone interact. energy: -6.469 local terms energy: -248.096039 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -65.236 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -785.702842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.702842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.607098 (E_RNA) where: Base-Base interactions energy: -543.051 where: short stacking energy: -225.302 Base-Backbone interact. energy: -0.158 local terms energy: -243.398068 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -61.553 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -720.900384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.900384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.040281 (E_RNA) where: Base-Base interactions energy: -490.391 where: short stacking energy: -202.753 Base-Backbone interact. energy: -1.360 local terms energy: -229.289202 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -663.160319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.160319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.930648 (E_RNA) where: Base-Base interactions energy: -436.872 where: short stacking energy: -191.254 Base-Backbone interact. energy: -0.917 local terms energy: -226.141060 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.770 (S_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: 439 Temperature: 1.100000 Total energy: -648.260216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.260216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.673956 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -191.458 Base-Backbone interact. energy: -0.452 local terms energy: -212.731589 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -55.248 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -564.786922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.786922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.733102 (E_RNA) where: Base-Base interactions energy: -347.954 where: short stacking energy: -184.957 Base-Backbone interact. energy: 0.168 local terms energy: -217.946774 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -468.636312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.636312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.921351 (E_RNA) where: Base-Base interactions energy: -286.399 where: short stacking energy: -129.565 Base-Backbone interact. energy: -0.183 local terms energy: -182.339485 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -447.760965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.760965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.642459 (E_RNA) where: Base-Base interactions energy: -271.006 where: short stacking energy: -118.232 Base-Backbone interact. energy: -0.602 local terms energy: -177.035027 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -437.167187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.167187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.815682 (E_RNA) where: Base-Base interactions energy: -271.311 where: short stacking energy: -109.662 Base-Backbone interact. energy: -0.861 local terms energy: -165.643109 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. 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: -428.562006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.562006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.449305 (E_RNA) where: Base-Base interactions energy: -260.860 where: short stacking energy: -119.635 Base-Backbone interact. energy: -0.991 local terms energy: -167.598176 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -13.547 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -815.010014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.010014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.530327 (E_RNA) where: Base-Base interactions energy: -580.058 where: short stacking energy: -222.946 Base-Backbone interact. energy: 1.453 local terms energy: -236.925280 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -62.417 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -762.137405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.137405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.988343 (E_RNA) where: Base-Base interactions energy: -526.968 where: short stacking energy: -207.666 Base-Backbone interact. energy: -1.564 local terms energy: -234.456986 where: bonds (distance) C4'-P energy: -55.479 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -714.205223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.205223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.413378 (E_RNA) where: Base-Base interactions energy: -489.474 where: short stacking energy: -213.228 Base-Backbone interact. energy: 2.427 local terms energy: -227.366437 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -53.711 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -657.821204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.821204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.685877 (E_RNA) where: Base-Base interactions energy: -440.361 where: short stacking energy: -194.841 Base-Backbone interact. energy: -0.280 local terms energy: -220.044892 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 2.865 (S_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: 440 Temperature: 1.100000 Total energy: -652.799836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.799836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.294531 (E_RNA) where: Base-Base interactions energy: -434.649 where: short stacking energy: -188.139 Base-Backbone interact. energy: -1.639 local terms energy: -217.006213 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -574.360427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.360427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.479258 (E_RNA) where: Base-Base interactions energy: -379.220 where: short stacking energy: -164.630 Base-Backbone interact. energy: -1.499 local terms energy: -193.759970 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -452.699086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.699086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.076779 (E_RNA) where: Base-Base interactions energy: -270.514 where: short stacking energy: -127.430 Base-Backbone interact. energy: -0.958 local terms energy: -181.605079 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -447.028048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.028048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.392462 (E_RNA) where: Base-Base interactions energy: -275.696 where: short stacking energy: -127.631 Base-Backbone interact. energy: 1.303 local terms energy: -172.999171 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -439.922227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.922227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.188984 (E_RNA) where: Base-Base interactions energy: -270.401 where: short stacking energy: -113.013 Base-Backbone interact. energy: -0.811 local terms energy: -168.976944 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -362.207471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.207471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.677320 (E_RNA) where: Base-Base interactions energy: -197.051 where: short stacking energy: -103.434 Base-Backbone interact. energy: -1.768 local terms energy: -164.858676 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -807.850683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.850683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.458192 (E_RNA) where: Base-Base interactions energy: -560.173 where: short stacking energy: -221.959 Base-Backbone interact. energy: -1.285 local terms energy: -247.999917 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -61.161 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -782.650016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.650016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.775971 (E_RNA) where: Base-Base interactions energy: -549.695 where: short stacking energy: -214.541 Base-Backbone interact. energy: -0.156 local terms energy: -232.925480 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -54.422 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -733.447760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.447760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.653607 (E_RNA) where: Base-Base interactions energy: -498.175 where: short stacking energy: -202.929 Base-Backbone interact. energy: -1.904 local terms energy: -233.574251 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.206 (S_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: 441 Temperature: 1.050000 Total energy: -651.229585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.229585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.606669 (E_RNA) where: Base-Base interactions energy: -426.038 where: short stacking energy: -159.634 Base-Backbone interact. energy: 1.024 local terms energy: -226.592332 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.377 (S_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: 441 Temperature: 1.100000 Total energy: -658.189181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.189181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.820535 (E_RNA) where: Base-Base interactions energy: -445.320 where: short stacking energy: -181.470 Base-Backbone interact. energy: 5.087 local terms energy: -218.587370 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.631 (S_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: 441 Temperature: 1.150000 Total energy: -572.367917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.367917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.775413 (E_RNA) where: Base-Base interactions energy: -377.300 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.591 local terms energy: -195.885268 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -446.438178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.438178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.755303 (E_RNA) where: Base-Base interactions energy: -277.988 where: short stacking energy: -134.409 Base-Backbone interact. energy: -1.217 local terms energy: -167.550321 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -464.465816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.465816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.907491 (E_RNA) where: Base-Base interactions energy: -318.581 where: short stacking energy: -127.331 Base-Backbone interact. energy: -1.155 local terms energy: -146.171046 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -18.128 Dist. restrs. and SS energy: 1.442 (S_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: 441 Temperature: 1.300000 Total energy: -409.977785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.977785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.432142 (E_RNA) where: Base-Base interactions energy: -227.570 where: short stacking energy: -107.126 Base-Backbone interact. energy: 0.937 local terms energy: -184.798719 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -31.799 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -347.842947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.842947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.833761 (E_RNA) where: Base-Base interactions energy: -212.324 where: short stacking energy: -119.843 Base-Backbone interact. energy: 3.614 local terms energy: -141.123826 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -804.290756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.290756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.963869 (E_RNA) where: Base-Base interactions energy: -545.349 where: short stacking energy: -219.431 Base-Backbone interact. energy: 2.155 local terms energy: -261.769827 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -57.125 flat angles C4'-P-C4' energy: -58.092 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 0.673 (S_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: 442 Temperature: 0.950000 Total energy: -772.415907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.415907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.692696 (E_RNA) where: Base-Base interactions energy: -536.411 where: short stacking energy: -200.569 Base-Backbone interact. energy: -2.298 local terms energy: -233.983253 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -737.627435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.627435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.667656 (E_RNA) where: Base-Base interactions energy: -503.351 where: short stacking energy: -202.272 Base-Backbone interact. energy: -0.677 local terms energy: -233.639602 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.040 (S_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: 442 Temperature: 1.050000 Total energy: -660.932634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.932634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.701014 (E_RNA) where: Base-Base interactions energy: -462.009 where: short stacking energy: -182.168 Base-Backbone interact. energy: 0.102 local terms energy: -199.793876 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.768 (S_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: 442 Temperature: 1.100000 Total energy: -643.717402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.717402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.479233 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -177.217 Base-Backbone interact. energy: -1.179 local terms energy: -216.121374 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 1.762 (S_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: 442 Temperature: 1.150000 Total energy: -575.273001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.273001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.403069 (E_RNA) where: Base-Base interactions energy: -363.021 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.148 local terms energy: -212.234308 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -503.699782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.699782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.245274 (E_RNA) where: Base-Base interactions energy: -313.289 where: short stacking energy: -134.116 Base-Backbone interact. energy: 1.489 local terms energy: -192.445149 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -462.527559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.527559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.901652 (E_RNA) where: Base-Base interactions energy: -278.717 where: short stacking energy: -138.948 Base-Backbone interact. energy: -1.180 local terms energy: -183.004605 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.374 (S_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: 442 Temperature: 1.300000 Total energy: -384.482542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.482542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.222518 (E_RNA) where: Base-Base interactions energy: -236.014 where: short stacking energy: -108.129 Base-Backbone interact. energy: -0.598 local terms energy: -152.610167 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. 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: -346.125611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.125611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.838391 (E_RNA) where: Base-Base interactions energy: -182.516 where: short stacking energy: -71.096 Base-Backbone interact. energy: 0.202 local terms energy: -168.524719 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -56.308 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -4.214 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -806.808157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.808157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.297128 (E_RNA) where: Base-Base interactions energy: -554.436 where: short stacking energy: -226.219 Base-Backbone interact. energy: 0.899 local terms energy: -253.760311 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: 0.489 (S_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: 443 Temperature: 0.950000 Total energy: -778.203730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.203730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.014157 (E_RNA) where: Base-Base interactions energy: -551.732 where: short stacking energy: -211.835 Base-Backbone interact. energy: 1.218 local terms energy: -228.499690 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -59.635 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -724.707374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.707374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.229305 (E_RNA) where: Base-Base interactions energy: -495.508 where: short stacking energy: -200.538 Base-Backbone interact. energy: -0.975 local terms energy: -228.745743 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -659.066065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.066065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.833213 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -184.721 Base-Backbone interact. energy: -0.624 local terms energy: -219.175619 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.767 (S_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: 443 Temperature: 1.100000 Total energy: -655.491137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.491137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.820338 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -184.417 Base-Backbone interact. energy: 4.569 local terms energy: -227.104249 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.329 (S_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: 443 Temperature: 1.150000 Total energy: -580.215228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.215228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.678406 (E_RNA) where: Base-Base interactions energy: -359.430 where: short stacking energy: -158.639 Base-Backbone interact. energy: -2.515 local terms energy: -218.732470 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -515.614998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.614998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.885804 (E_RNA) where: Base-Base interactions energy: -303.294 where: short stacking energy: -146.338 Base-Backbone interact. energy: -1.134 local terms energy: -211.457787 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -451.820419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.820419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.042590 (E_RNA) where: Base-Base interactions energy: -266.766 where: short stacking energy: -123.502 Base-Backbone interact. energy: -1.519 local terms energy: -183.757603 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 0.222 (S_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: 443 Temperature: 1.300000 Total energy: -376.908049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.908049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.649403 (E_RNA) where: Base-Base interactions energy: -206.954 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.598 local terms energy: -171.096765 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. 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: -330.340362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.340362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.345349 (E_RNA) where: Base-Base interactions energy: -176.751 where: short stacking energy: -88.552 Base-Backbone interact. energy: -1.155 local terms energy: -153.439199 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -796.048348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.048348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.201936 (E_RNA) where: Base-Base interactions energy: -544.104 where: short stacking energy: -209.427 Base-Backbone interact. energy: -1.646 local terms energy: -250.452235 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: 0.154 (S_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: 444 Temperature: 0.950000 Total energy: -802.466939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.466939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.542321 (E_RNA) where: Base-Base interactions energy: -556.909 where: short stacking energy: -225.265 Base-Backbone interact. energy: -0.009 local terms energy: -245.624847 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -61.471 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -752.434520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.434520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.986175 (E_RNA) where: Base-Base interactions energy: -535.175 where: short stacking energy: -218.245 Base-Backbone interact. energy: 0.463 local terms energy: -218.274898 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -54.554 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -704.010242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.010242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.328160 (E_RNA) where: Base-Base interactions energy: -461.007 where: short stacking energy: -220.200 Base-Backbone interact. energy: 0.221 local terms energy: -243.542642 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -59.807 Dist. restrs. and SS energy: 0.318 (S_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: 444 Temperature: 1.100000 Total energy: -598.670372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.670372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917015 (E_RNA) where: Base-Base interactions energy: -383.313 where: short stacking energy: -164.584 Base-Backbone interact. energy: 1.550 local terms energy: -217.153934 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.247 (S_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: 444 Temperature: 1.150000 Total energy: -623.308646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.308646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.709551 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -163.835 Base-Backbone interact. energy: 0.323 local terms energy: -204.801584 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -496.576721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.576721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.961527 (E_RNA) where: Base-Base interactions energy: -316.432 where: short stacking energy: -158.096 Base-Backbone interact. energy: -1.485 local terms energy: -179.044425 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -25.305 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -460.165119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.165119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.326915 (E_RNA) where: Base-Base interactions energy: -292.165 where: short stacking energy: -143.102 Base-Backbone interact. energy: 0.646 local terms energy: -168.807730 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.162 (S_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: 444 Temperature: 1.300000 Total energy: -415.904432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.904432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.234399 (E_RNA) where: Base-Base interactions energy: -253.719 where: short stacking energy: -101.697 Base-Backbone interact. energy: -1.701 local terms energy: -160.814271 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -351.683988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.683988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.904687 (E_RNA) where: Base-Base interactions energy: -196.423 where: short stacking energy: -99.731 Base-Backbone interact. energy: -1.289 local terms energy: -154.192513 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -13.161 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -808.021190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.021190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.276470 (E_RNA) where: Base-Base interactions energy: -554.291 where: short stacking energy: -215.797 Base-Backbone interact. energy: 0.010 local terms energy: -253.994730 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -59.481 Dist. restrs. and SS energy: 0.255 (S_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: 445 Temperature: 0.950000 Total energy: -805.704663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.704663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.549613 (E_RNA) where: Base-Base interactions energy: -559.885 where: short stacking energy: -217.829 Base-Backbone interact. energy: -1.896 local terms energy: -244.769320 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -747.345900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.345900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.439848 (E_RNA) where: Base-Base interactions energy: -524.260 where: short stacking energy: -206.272 Base-Backbone interact. energy: 1.243 local terms energy: -224.422613 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -663.979576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.979576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.211664 (E_RNA) where: Base-Base interactions energy: -445.330 where: short stacking energy: -193.668 Base-Backbone interact. energy: -1.518 local terms energy: -218.364119 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 1.232 (S_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: 445 Temperature: 1.100000 Total energy: -568.275149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.275149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.967758 (E_RNA) where: Base-Base interactions energy: -362.335 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.503 local terms energy: -206.129210 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 0.693 (S_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: 445 Temperature: 1.150000 Total energy: -647.983418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.983418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.724052 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -169.679 Base-Backbone interact. energy: 0.506 local terms energy: -212.594470 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -531.509648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.509648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.551803 (E_RNA) where: Base-Base interactions energy: -350.308 where: short stacking energy: -149.068 Base-Backbone interact. energy: -0.642 local terms energy: -180.601204 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -453.439074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.439074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.659560 (E_RNA) where: Base-Base interactions energy: -277.997 where: short stacking energy: -132.004 Base-Backbone interact. energy: 4.869 local terms energy: -180.531785 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 0.220 (S_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: 445 Temperature: 1.300000 Total energy: -411.715283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.715283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.133211 (E_RNA) where: Base-Base interactions energy: -227.458 where: short stacking energy: -99.173 Base-Backbone interact. energy: -0.211 local terms energy: -184.464479 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -340.697314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.697314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.833865 (E_RNA) where: Base-Base interactions energy: -192.714 where: short stacking energy: -84.752 Base-Backbone interact. energy: -1.062 local terms energy: -147.057650 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -4.469 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -810.873859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.873859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.891512 (E_RNA) where: Base-Base interactions energy: -553.141 where: short stacking energy: -213.054 Base-Backbone interact. energy: -0.772 local terms energy: -256.977818 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -59.402 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -795.699887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.699887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.412398 (E_RNA) where: Base-Base interactions energy: -565.189 where: short stacking energy: -217.371 Base-Backbone interact. energy: 2.091 local terms energy: -233.314181 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -59.080 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -758.111316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.111316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.409832 (E_RNA) where: Base-Base interactions energy: -516.989 where: short stacking energy: -211.890 Base-Backbone interact. energy: 1.961 local terms energy: -243.382337 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -54.023 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -637.563905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.563905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.872447 (E_RNA) where: Base-Base interactions energy: -420.274 where: short stacking energy: -174.726 Base-Backbone interact. energy: -0.126 local terms energy: -217.471721 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.309 (S_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: 446 Temperature: 1.100000 Total energy: -654.139849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.139849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.350030 (E_RNA) where: Base-Base interactions energy: -432.869 where: short stacking energy: -176.542 Base-Backbone interact. energy: 2.820 local terms energy: -224.300693 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.210 (S_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: 446 Temperature: 1.150000 Total energy: -573.800339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.800339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.591497 (E_RNA) where: Base-Base interactions energy: -379.705 where: short stacking energy: -176.578 Base-Backbone interact. energy: -0.653 local terms energy: -194.233700 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -544.675716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.675716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.318873 (E_RNA) where: Base-Base interactions energy: -355.865 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.862 local terms energy: -190.592070 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -439.164989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.164989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.021164 (E_RNA) where: Base-Base interactions energy: -251.575 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.356 local terms energy: -188.089880 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.856 (S_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: 446 Temperature: 1.300000 Total energy: -408.817065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.817065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.001334 (E_RNA) where: Base-Base interactions energy: -249.347 where: short stacking energy: -98.940 Base-Backbone interact. energy: -1.014 local terms energy: -158.639832 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -12.754 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. 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: -341.286961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.286961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.805044 (E_RNA) where: Base-Base interactions energy: -181.277 where: short stacking energy: -85.655 Base-Backbone interact. energy: -0.095 local terms energy: -160.433233 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -814.025045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.025045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.025045 (E_RNA) where: Base-Base interactions energy: -565.559 where: short stacking energy: -221.891 Base-Backbone interact. energy: -1.834 local terms energy: -246.631920 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -57.910 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: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -770.767139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.767139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.280677 (E_RNA) where: Base-Base interactions energy: -544.074 where: short stacking energy: -214.278 Base-Backbone interact. energy: -0.624 local terms energy: -226.582771 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -56.107 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -789.728716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.728716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.174776 (E_RNA) where: Base-Base interactions energy: -537.375 where: short stacking energy: -212.576 Base-Backbone interact. energy: -0.539 local terms energy: -252.260929 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -59.357 Dist. restrs. and SS energy: 0.446 (S_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: 447 Temperature: 1.050000 Total energy: -678.697767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.697767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.856848 (E_RNA) where: Base-Base interactions energy: -445.043 where: short stacking energy: -185.504 Base-Backbone interact. energy: -0.520 local terms energy: -233.293824 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -53.889 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -621.493228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.493228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.028318 (E_RNA) where: Base-Base interactions energy: -411.102 where: short stacking energy: -170.382 Base-Backbone interact. energy: -1.321 local terms energy: -209.605177 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.535 (S_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: 447 Temperature: 1.150000 Total energy: -574.215119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.215119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.437484 (E_RNA) where: Base-Base interactions energy: -377.152 where: short stacking energy: -176.127 Base-Backbone interact. energy: -0.560 local terms energy: -196.725432 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -545.786627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.786627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.515610 (E_RNA) where: Base-Base interactions energy: -358.914 where: short stacking energy: -151.971 Base-Backbone interact. energy: 0.554 local terms energy: -188.155182 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -424.968177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.968177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.272884 (E_RNA) where: Base-Base interactions energy: -245.042 where: short stacking energy: -134.316 Base-Backbone interact. energy: 0.598 local terms energy: -180.828772 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -29.223 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -425.032905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.032905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.317239 (E_RNA) where: Base-Base interactions energy: -256.100 where: short stacking energy: -112.263 Base-Backbone interact. energy: 0.910 local terms energy: -170.126648 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. 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: -361.477354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.477354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.535454 (E_RNA) where: Base-Base interactions energy: -204.904 where: short stacking energy: -102.487 Base-Backbone interact. energy: -0.445 local terms energy: -157.186598 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 1.058 (S_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: 448 Temperature: 0.900000 Total energy: -824.403485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.403485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.702822 (E_RNA) where: Base-Base interactions energy: -580.342 where: short stacking energy: -217.324 Base-Backbone interact. energy: -0.087 local terms energy: -244.274629 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -61.268 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -788.359125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.359125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.695423 (E_RNA) where: Base-Base interactions energy: -547.514 where: short stacking energy: -217.005 Base-Backbone interact. energy: 0.996 local terms energy: -242.177224 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -60.524 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -775.705162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.705162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.937304 (E_RNA) where: Base-Base interactions energy: -541.600 where: short stacking energy: -220.834 Base-Backbone interact. energy: 1.495 local terms energy: -235.832494 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -56.659 Dist. restrs. and SS energy: 0.232 (S_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: 448 Temperature: 1.050000 Total energy: -704.025321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.025321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.842598 (E_RNA) where: Base-Base interactions energy: -468.404 where: short stacking energy: -198.394 Base-Backbone interact. energy: 0.481 local terms energy: -236.919875 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -53.692 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -55.924 Dist. restrs. and SS energy: 0.817 (S_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: 448 Temperature: 1.100000 Total energy: -579.531529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.531529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.773354 (E_RNA) where: Base-Base interactions energy: -375.576 where: short stacking energy: -170.178 Base-Backbone interact. energy: -0.466 local terms energy: -203.732070 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -613.060576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.060576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.892703 (E_RNA) where: Base-Base interactions energy: -430.003 where: short stacking energy: -161.294 Base-Backbone interact. energy: 1.775 local terms energy: -185.664553 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -547.842787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.842787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.662957 (E_RNA) where: Base-Base interactions energy: -361.024 where: short stacking energy: -151.387 Base-Backbone interact. energy: 0.818 local terms energy: -188.456748 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -429.685581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.685581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.730982 (E_RNA) where: Base-Base interactions energy: -253.685 where: short stacking energy: -113.538 Base-Backbone interact. energy: 4.980 local terms energy: -182.026780 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 1.045 (S_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: 448 Temperature: 1.300000 Total energy: -418.974407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.974407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.102330 (E_RNA) where: Base-Base interactions energy: -257.603 where: short stacking energy: -124.173 Base-Backbone interact. energy: 6.154 local terms energy: -168.653567 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -366.246867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.246867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.537291 (E_RNA) where: Base-Base interactions energy: -230.723 where: short stacking energy: -108.089 Base-Backbone interact. energy: -1.156 local terms energy: -134.658782 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 0.290 (S_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: 449 Temperature: 0.900000 Total energy: -826.854978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.854978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.033882 (E_RNA) where: Base-Base interactions energy: -582.248 where: short stacking energy: -222.690 Base-Backbone interact. energy: -1.543 local terms energy: -243.242852 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -67.451 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. 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: -789.674689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.674689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.977655 (E_RNA) where: Base-Base interactions energy: -540.537 where: short stacking energy: -199.303 Base-Backbone interact. energy: -2.204 local terms energy: -247.237140 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: 0.303 (S_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: 449 Temperature: 1.000000 Total energy: -762.045672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.045672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.123735 (E_RNA) where: Base-Base interactions energy: -532.287 where: short stacking energy: -198.953 Base-Backbone interact. energy: 0.580 local terms energy: -230.416755 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.078 (S_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: 449 Temperature: 1.050000 Total energy: -684.108710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.108710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.582884 (E_RNA) where: Base-Base interactions energy: -461.830 where: short stacking energy: -193.349 Base-Backbone interact. energy: 1.120 local terms energy: -223.872607 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -56.057 Dist. restrs. and SS energy: 0.474 (S_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: 449 Temperature: 1.100000 Total energy: -583.553735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.553735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.198092 (E_RNA) where: Base-Base interactions energy: -384.529 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.777 local terms energy: -198.891405 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.644 (S_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: 449 Temperature: 1.150000 Total energy: -620.132728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.132728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.669147 (E_RNA) where: Base-Base interactions energy: -429.083 where: short stacking energy: -174.002 Base-Backbone interact. energy: -1.351 local terms energy: -190.234798 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -569.243555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.243555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.069458 (E_RNA) where: Base-Base interactions energy: -378.231 where: short stacking energy: -174.629 Base-Backbone interact. energy: -1.345 local terms energy: -190.493608 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -449.883219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.883219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.331935 (E_RNA) where: Base-Base interactions energy: -269.730 where: short stacking energy: -134.987 Base-Backbone interact. energy: 0.270 local terms energy: -181.872077 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 1.449 (S_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: 449 Temperature: 1.300000 Total energy: -390.242243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.242243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.853099 (E_RNA) where: Base-Base interactions energy: -228.329 where: short stacking energy: -107.560 Base-Backbone interact. energy: 1.220 local terms energy: -164.744639 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -360.697977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.697977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.008093 (E_RNA) where: Base-Base interactions energy: -212.176 where: short stacking energy: -84.249 Base-Backbone interact. energy: 0.825 local terms energy: -149.657303 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -10.460 Dist. restrs. and SS energy: 0.310 (S_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: 450 Temperature: 0.900000 Total energy: -798.711488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.711488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.870449 (E_RNA) where: Base-Base interactions energy: -560.500 where: short stacking energy: -236.347 Base-Backbone interact. energy: -1.327 local terms energy: -237.044151 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -62.047 Dist. restrs. and SS energy: 0.159 (S_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: 450 Temperature: 0.950000 Total energy: -801.205194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.205194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.230265 (E_RNA) where: Base-Base interactions energy: -562.508 where: short stacking energy: -222.297 Base-Backbone interact. energy: 1.831 local terms energy: -240.553560 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -62.551 Dist. restrs. and SS energy: 0.025 (S_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: 450 Temperature: 1.000000 Total energy: -760.065259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.065259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.209403 (E_RNA) where: Base-Base interactions energy: -522.722 where: short stacking energy: -209.233 Base-Backbone interact. energy: -0.577 local terms energy: -236.909524 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.144 (S_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: 450 Temperature: 1.050000 Total energy: -682.515995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.515995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.252814 (E_RNA) where: Base-Base interactions energy: -450.195 where: short stacking energy: -194.197 Base-Backbone interact. energy: -1.009 local terms energy: -232.049106 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.737 (S_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: 450 Temperature: 1.100000 Total energy: -639.245393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.245393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.888539 (E_RNA) where: Base-Base interactions energy: -443.808 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.665 local terms energy: -195.415198 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.643 (S_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: 450 Temperature: 1.150000 Total energy: -564.764896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.764896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.122170 (E_RNA) where: Base-Base interactions energy: -366.913 where: short stacking energy: -155.763 Base-Backbone interact. energy: 3.852 local terms energy: -202.061373 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -554.079113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.079113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.759150 (E_RNA) where: Base-Base interactions energy: -351.877 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.375 local terms energy: -202.507349 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -443.384830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.384830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.538365 (E_RNA) where: Base-Base interactions energy: -256.183 where: short stacking energy: -112.741 Base-Backbone interact. energy: 0.529 local terms energy: -187.884074 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 0.154 (S_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: 450 Temperature: 1.300000 Total energy: -377.780530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.780530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.217709 (E_RNA) where: Base-Base interactions energy: -216.104 where: short stacking energy: -93.466 Base-Backbone interact. energy: -1.487 local terms energy: -160.626453 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -341.990679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.990679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.611215 (E_RNA) where: Base-Base interactions energy: -196.859 where: short stacking energy: -88.242 Base-Backbone interact. energy: 0.950 local terms energy: -146.701388 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.621 (S_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: 451 Temperature: 0.900000 Total energy: -809.614198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.614198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.958071 (E_RNA) where: Base-Base interactions energy: -566.366 where: short stacking energy: -225.072 Base-Backbone interact. energy: 1.216 local terms energy: -244.808112 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -61.512 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -783.093961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.093961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.516634 (E_RNA) where: Base-Base interactions energy: -543.205 where: short stacking energy: -217.276 Base-Backbone interact. energy: 1.070 local terms energy: -241.382278 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -57.497 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -762.951129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.951129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.963945 (E_RNA) where: Base-Base interactions energy: -520.205 where: short stacking energy: -204.005 Base-Backbone interact. energy: -1.290 local terms energy: -242.469358 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -57.863 Dist. restrs. and SS energy: 1.013 (S_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: 451 Temperature: 1.050000 Total energy: -672.873057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.873057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.890727 (E_RNA) where: Base-Base interactions energy: -449.535 where: short stacking energy: -188.827 Base-Backbone interact. energy: -0.980 local terms energy: -222.375107 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -35.607 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.018 (S_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: 451 Temperature: 1.100000 Total energy: -616.007107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.007107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.365347 (E_RNA) where: Base-Base interactions energy: -403.678 where: short stacking energy: -146.777 Base-Backbone interact. energy: -0.035 local terms energy: -212.652690 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -595.843799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.843799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.020033 (E_RNA) where: Base-Base interactions energy: -392.465 where: short stacking energy: -177.053 Base-Backbone interact. energy: 1.311 local terms energy: -204.866142 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.176 (S_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: 451 Temperature: 1.200000 Total energy: -537.466821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.466821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.661695 (E_RNA) where: Base-Base interactions energy: -344.105 where: short stacking energy: -135.314 Base-Backbone interact. energy: -1.572 local terms energy: -191.985256 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -413.699349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.699349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.873840 (E_RNA) where: Base-Base interactions energy: -240.367 where: short stacking energy: -119.248 Base-Backbone interact. energy: 3.725 local terms energy: -178.231185 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 1.174 (S_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: 451 Temperature: 1.300000 Total energy: -436.010909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.010909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.233384 (E_RNA) where: Base-Base interactions energy: -265.726 where: short stacking energy: -120.760 Base-Backbone interact. energy: -0.444 local terms energy: -171.063616 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -360.438950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.438950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.850023 (E_RNA) where: Base-Base interactions energy: -206.764 where: short stacking energy: -104.330 Base-Backbone interact. energy: -0.938 local terms energy: -153.148413 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 0.411 (S_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: 452 Temperature: 0.900000 Total energy: -804.507940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.507940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.953843 (E_RNA) where: Base-Base interactions energy: -560.203 where: short stacking energy: -224.219 Base-Backbone interact. energy: -2.454 local terms energy: -242.297097 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -63.793 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -789.190953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.190953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.132830 (E_RNA) where: Base-Base interactions energy: -559.572 where: short stacking energy: -230.073 Base-Backbone interact. energy: -0.707 local terms energy: -229.854063 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -54.745 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -756.065250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.065250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.436327 (E_RNA) where: Base-Base interactions energy: -527.537 where: short stacking energy: -216.321 Base-Backbone interact. energy: 2.273 local terms energy: -232.171893 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -56.681 Dist. restrs. and SS energy: 1.371 (S_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: 452 Temperature: 1.050000 Total energy: -657.025622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.025622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.318764 (E_RNA) where: Base-Base interactions energy: -438.784 where: short stacking energy: -175.691 Base-Backbone interact. energy: -0.072 local terms energy: -218.463046 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.293 (S_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: 452 Temperature: 1.100000 Total energy: -639.373611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.373611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.154749 (E_RNA) where: Base-Base interactions energy: -427.765 where: short stacking energy: -173.227 Base-Backbone interact. energy: -3.205 local terms energy: -210.184313 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -606.569791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.569791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.826673 (E_RNA) where: Base-Base interactions energy: -375.358 where: short stacking energy: -168.040 Base-Backbone interact. energy: 1.708 local terms energy: -233.176537 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: 0.257 (S_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: 452 Temperature: 1.200000 Total energy: -540.238899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.238899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.054008 (E_RNA) where: Base-Base interactions energy: -339.838 where: short stacking energy: -153.071 Base-Backbone interact. energy: -0.596 local terms energy: -200.620771 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -417.749545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.749545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.079815 (E_RNA) where: Base-Base interactions energy: -254.327 where: short stacking energy: -123.556 Base-Backbone interact. energy: -0.049 local terms energy: -163.703856 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. 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: -403.910800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.910800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.219136 (E_RNA) where: Base-Base interactions energy: -239.964 where: short stacking energy: -119.042 Base-Backbone interact. energy: -0.353 local terms energy: -163.902247 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.308 (S_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: 452 Temperature: 1.350000 Total energy: -387.176038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.176038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.388778 (E_RNA) where: Base-Base interactions energy: -225.573 where: short stacking energy: -112.447 Base-Backbone interact. energy: -0.972 local terms energy: -162.843304 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 2.213 (S_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: 453 Temperature: 0.900000 Total energy: -805.599833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.599833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.349930 (E_RNA) where: Base-Base interactions energy: -549.147 where: short stacking energy: -222.247 Base-Backbone interact. energy: 1.249 local terms energy: -258.451731 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -42.811 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -784.040432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.040432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.173221 (E_RNA) where: Base-Base interactions energy: -537.736 where: short stacking energy: -207.299 Base-Backbone interact. energy: -1.548 local terms energy: -244.888994 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -57.779 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -768.302459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.302459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.042231 (E_RNA) where: Base-Base interactions energy: -521.117 where: short stacking energy: -212.833 Base-Backbone interact. energy: 1.183 local terms energy: -249.108238 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: 0.740 (S_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: 453 Temperature: 1.050000 Total energy: -663.374711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.374711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.481296 (E_RNA) where: Base-Base interactions energy: -439.740 where: short stacking energy: -189.061 Base-Backbone interact. energy: 0.565 local terms energy: -225.305519 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 1.107 (S_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: 453 Temperature: 1.100000 Total energy: -625.634294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.634294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.740960 (E_RNA) where: Base-Base interactions energy: -393.527 where: short stacking energy: -175.571 Base-Backbone interact. energy: -2.375 local terms energy: -230.838418 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -608.872379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.872379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.339507 (E_RNA) where: Base-Base interactions energy: -381.085 where: short stacking energy: -180.170 Base-Backbone interact. energy: -0.698 local terms energy: -227.555939 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.467 (S_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: 453 Temperature: 1.200000 Total energy: -486.849065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.849065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.870419 (E_RNA) where: Base-Base interactions energy: -303.387 where: short stacking energy: -136.467 Base-Backbone interact. energy: -0.643 local terms energy: -183.840677 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -402.853739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.853739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.476519 (E_RNA) where: Base-Base interactions energy: -254.316 where: short stacking energy: -110.380 Base-Backbone interact. energy: -1.550 local terms energy: -147.611106 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.623 (S_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: 453 Temperature: 1.300000 Total energy: -410.196623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.196623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.848561 (E_RNA) where: Base-Base interactions energy: -235.382 where: short stacking energy: -108.079 Base-Backbone interact. energy: -0.879 local terms energy: -174.588104 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.652 (S_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: 453 Temperature: 1.350000 Total energy: -389.962688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.962688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.513032 (E_RNA) where: Base-Base interactions energy: -221.646 where: short stacking energy: -101.443 Base-Backbone interact. energy: -0.872 local terms energy: -167.995797 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -13.919 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -800.713763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.713763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.848573 (E_RNA) where: Base-Base interactions energy: -550.908 where: short stacking energy: -209.145 Base-Backbone interact. energy: -1.206 local terms energy: -249.734958 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. 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: -797.442102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.442102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.824238 (E_RNA) where: Base-Base interactions energy: -547.824 where: short stacking energy: -226.652 Base-Backbone interact. energy: -1.521 local terms energy: -248.479485 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -62.491 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -745.602853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.602853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.747761 (E_RNA) where: Base-Base interactions energy: -505.731 where: short stacking energy: -189.733 Base-Backbone interact. energy: 0.068 local terms energy: -240.084814 where: bonds (distance) C4'-P energy: -54.650 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -64.513 Dist. restrs. and SS energy: 0.145 (S_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: 454 Temperature: 1.050000 Total energy: -669.888290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.888290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.307348 (E_RNA) where: Base-Base interactions energy: -451.655 where: short stacking energy: -177.311 Base-Backbone interact. energy: 0.272 local terms energy: -218.924477 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -634.438009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.438009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.986001 (E_RNA) where: Base-Base interactions energy: -427.110 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.986 local terms energy: -206.889717 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -578.495288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.495288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.032755 (E_RNA) where: Base-Base interactions energy: -377.220 where: short stacking energy: -161.623 Base-Backbone interact. energy: -1.173 local terms energy: -200.639980 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.537 (S_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: 454 Temperature: 1.200000 Total energy: -456.537585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.537585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.871985 (E_RNA) where: Base-Base interactions energy: -274.603 where: short stacking energy: -123.069 Base-Backbone interact. energy: -0.509 local terms energy: -181.760744 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -361.613453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.613453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.239223 (E_RNA) where: Base-Base interactions energy: -195.329 where: short stacking energy: -96.753 Base-Backbone interact. energy: -0.388 local terms energy: -166.522123 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -0.515 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -437.005564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.005564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.030922 (E_RNA) where: Base-Base interactions energy: -280.186 where: short stacking energy: -124.168 Base-Backbone interact. energy: 1.167 local terms energy: -158.012254 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 0.025 (S_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: 454 Temperature: 1.350000 Total energy: -393.600103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.600103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.106695 (E_RNA) where: Base-Base interactions energy: -222.746 where: short stacking energy: -107.910 Base-Backbone interact. energy: 0.746 local terms energy: -172.107008 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -791.224855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.224855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.590450 (E_RNA) where: Base-Base interactions energy: -538.614 where: short stacking energy: -207.215 Base-Backbone interact. energy: -1.208 local terms energy: -251.767804 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -59.041 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. 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: -803.099447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.099447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.520462 (E_RNA) where: Base-Base interactions energy: -542.848 where: short stacking energy: -216.566 Base-Backbone interact. energy: -1.017 local terms energy: -259.655602 where: bonds (distance) C4'-P energy: -53.833 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -61.930 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -769.271177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.271177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.707398 (E_RNA) where: Base-Base interactions energy: -521.895 where: short stacking energy: -204.633 Base-Backbone interact. energy: -1.996 local terms energy: -245.815928 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -66.586 Dist. restrs. and SS energy: 0.436 (S_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: 455 Temperature: 1.050000 Total energy: -662.610293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.610293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.784343 (E_RNA) where: Base-Base interactions energy: -443.127 where: short stacking energy: -180.076 Base-Backbone interact. energy: 0.100 local terms energy: -219.756984 where: bonds (distance) C4'-P energy: -54.546 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -642.540363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.540363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.783327 (E_RNA) where: Base-Base interactions energy: -424.100 where: short stacking energy: -170.420 Base-Backbone interact. energy: 0.491 local terms energy: -220.174279 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -591.468225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.468225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.842159 (E_RNA) where: Base-Base interactions energy: -384.733 where: short stacking energy: -171.138 Base-Backbone interact. energy: -0.042 local terms energy: -207.067064 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.374 (S_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: 455 Temperature: 1.200000 Total energy: -472.234863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.234863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.788659 (E_RNA) where: Base-Base interactions energy: -295.319 where: short stacking energy: -136.716 Base-Backbone interact. energy: 2.411 local terms energy: -179.881418 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -415.503412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.503412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.664472 (E_RNA) where: Base-Base interactions energy: -249.554 where: short stacking energy: -129.699 Base-Backbone interact. energy: -1.093 local terms energy: -165.016988 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -430.107838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.107838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.540124 (E_RNA) where: Base-Base interactions energy: -266.349 where: short stacking energy: -134.643 Base-Backbone interact. energy: -0.005 local terms energy: -164.186985 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 0.432 (S_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: 455 Temperature: 1.350000 Total energy: -371.806425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.806425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.345788 (E_RNA) where: Base-Base interactions energy: -214.796 where: short stacking energy: -103.229 Base-Backbone interact. energy: 0.647 local terms energy: -158.196632 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 0.539 (S_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: 456 Temperature: 0.900000 Total energy: -801.506450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.506450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.757301 (E_RNA) where: Base-Base interactions energy: -565.590 where: short stacking energy: -221.457 Base-Backbone interact. energy: -1.180 local terms energy: -234.987242 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -57.869 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -785.987411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.987411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.034510 (E_RNA) where: Base-Base interactions energy: -553.330 where: short stacking energy: -203.094 Base-Backbone interact. energy: -0.932 local terms energy: -231.771724 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -745.156752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.156752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.491616 (E_RNA) where: Base-Base interactions energy: -494.151 where: short stacking energy: -205.937 Base-Backbone interact. energy: -1.192 local terms energy: -250.148270 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -61.720 Dist. restrs. and SS energy: 0.335 (S_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: 456 Temperature: 1.050000 Total energy: -674.688008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.688008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.020400 (E_RNA) where: Base-Base interactions energy: -442.386 where: short stacking energy: -200.721 Base-Backbone interact. energy: 0.358 local terms energy: -232.992401 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.332 (S_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: 456 Temperature: 1.100000 Total energy: -604.725225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.725225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.961087 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -175.067 Base-Backbone interact. energy: 2.916 local terms energy: -208.375089 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -594.182041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.182041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.377091 (E_RNA) where: Base-Base interactions energy: -382.287 where: short stacking energy: -184.071 Base-Backbone interact. energy: -0.465 local terms energy: -211.624658 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 0.195 (S_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: 456 Temperature: 1.200000 Total energy: -443.550711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.550711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.552680 (E_RNA) where: Base-Base interactions energy: -267.057 where: short stacking energy: -132.730 Base-Backbone interact. energy: -1.179 local terms energy: -176.315966 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -430.293455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.293455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.435477 (E_RNA) where: Base-Base interactions energy: -258.750 where: short stacking energy: -121.802 Base-Backbone interact. energy: 0.019 local terms energy: -171.705065 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.142 (S_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: 456 Temperature: 1.300000 Total energy: -374.757093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.757093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.946347 (E_RNA) where: Base-Base interactions energy: -212.428 where: short stacking energy: -101.431 Base-Backbone interact. energy: 0.239 local terms energy: -162.757672 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -390.847817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.847817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.263127 (E_RNA) where: Base-Base interactions energy: -248.256 where: short stacking energy: -109.758 Base-Backbone interact. energy: -1.106 local terms energy: -141.900756 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 0.415 (S_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: 457 Temperature: 0.900000 Total energy: -790.307236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.307236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.499393 (E_RNA) where: Base-Base interactions energy: -536.933 where: short stacking energy: -220.506 Base-Backbone interact. energy: -2.445 local terms energy: -251.121005 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -775.668990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.668990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.260613 (E_RNA) where: Base-Base interactions energy: -520.701 where: short stacking energy: -220.332 Base-Backbone interact. energy: -3.099 local terms energy: -252.460632 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -65.726 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -775.134349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.134349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.438624 (E_RNA) where: Base-Base interactions energy: -531.735 where: short stacking energy: -187.953 Base-Backbone interact. energy: -0.667 local terms energy: -243.036249 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -55.508 Dist. restrs. and SS energy: 0.304 (S_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: 457 Temperature: 1.050000 Total energy: -675.599192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.599192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.751034 (E_RNA) where: Base-Base interactions energy: -445.481 where: short stacking energy: -191.633 Base-Backbone interact. energy: -0.222 local terms energy: -230.047730 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -53.607 Dist. restrs. and SS energy: 0.152 (S_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: 457 Temperature: 1.100000 Total energy: -621.257923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.257923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.466287 (E_RNA) where: Base-Base interactions energy: -415.317 where: short stacking energy: -183.430 Base-Backbone interact. energy: -1.157 local terms energy: -204.992404 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -571.201205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.201205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.570303 (E_RNA) where: Base-Base interactions energy: -383.725 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.177 local terms energy: -187.668571 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 0.369 (S_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: 457 Temperature: 1.200000 Total energy: -492.034831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.034831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.937367 (E_RNA) where: Base-Base interactions energy: -308.932 where: short stacking energy: -140.206 Base-Backbone interact. energy: 0.154 local terms energy: -184.159292 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -374.620603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.620603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.814204 (E_RNA) where: Base-Base interactions energy: -220.109 where: short stacking energy: -111.059 Base-Backbone interact. energy: -1.535 local terms energy: -153.171078 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. 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: -430.456975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.456975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.968083 (E_RNA) where: Base-Base interactions energy: -262.218 where: short stacking energy: -126.032 Base-Backbone interact. energy: 4.805 local terms energy: -173.555030 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -419.659436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.659436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.592640 (E_RNA) where: Base-Base interactions energy: -260.623 where: short stacking energy: -126.820 Base-Backbone interact. energy: 0.109 local terms energy: -160.079077 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -22.096 Dist. restrs. and SS energy: 0.933 (S_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: 458 Temperature: 0.900000 Total energy: -813.795978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.795978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.928142 (E_RNA) where: Base-Base interactions energy: -552.510 where: short stacking energy: -230.785 Base-Backbone interact. energy: -4.358 local terms energy: -257.060236 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -59.593 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -67.453 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -760.030994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.030994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.123967 (E_RNA) where: Base-Base interactions energy: -537.495 where: short stacking energy: -213.920 Base-Backbone interact. energy: 1.341 local terms energy: -223.969609 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -54.479 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -747.102942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.102942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.872676 (E_RNA) where: Base-Base interactions energy: -528.018 where: short stacking energy: -197.116 Base-Backbone interact. energy: -1.393 local terms energy: -218.462017 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.770 (S_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: 458 Temperature: 1.050000 Total energy: -652.647262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.647262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.885020 (E_RNA) where: Base-Base interactions energy: -435.517 where: short stacking energy: -187.078 Base-Backbone interact. energy: 0.974 local terms energy: -218.341912 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.238 (S_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: 458 Temperature: 1.100000 Total energy: -647.180131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.180131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.486890 (E_RNA) where: Base-Base interactions energy: -426.366 where: short stacking energy: -173.874 Base-Backbone interact. energy: -1.075 local terms energy: -221.045389 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -573.880790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.880790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.892940 (E_RNA) where: Base-Base interactions energy: -380.675 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.199 local terms energy: -194.019323 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 1.012 (S_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: 458 Temperature: 1.200000 Total energy: -500.044722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.044722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.628738 (E_RNA) where: Base-Base interactions energy: -312.686 where: short stacking energy: -133.498 Base-Backbone interact. energy: -2.942 local terms energy: -185.000828 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -389.020428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.020428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.177070 (E_RNA) where: Base-Base interactions energy: -231.337 where: short stacking energy: -109.926 Base-Backbone interact. energy: 0.350 local terms energy: -158.190047 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -10.611 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -416.324282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.324282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.138800 (E_RNA) where: Base-Base interactions energy: -255.697 where: short stacking energy: -115.538 Base-Backbone interact. energy: -1.129 local terms energy: -161.312274 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -342.774497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.774497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.122484 (E_RNA) where: Base-Base interactions energy: -197.866 where: short stacking energy: -88.730 Base-Backbone interact. energy: -0.066 local terms energy: -145.189963 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.348 (S_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: 459 Temperature: 0.900000 Total energy: -785.476831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.476831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.579270 (E_RNA) where: Base-Base interactions energy: -533.840 where: short stacking energy: -226.610 Base-Backbone interact. energy: 0.518 local terms energy: -252.257629 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -60.748 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -782.090497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.090497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.332079 (E_RNA) where: Base-Base interactions energy: -551.033 where: short stacking energy: -221.582 Base-Backbone interact. energy: 4.316 local terms energy: -235.615161 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -63.441 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -769.244024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.244024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.292732 (E_RNA) where: Base-Base interactions energy: -529.505 where: short stacking energy: -212.372 Base-Backbone interact. energy: -1.108 local terms energy: -238.679178 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.049 (S_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: 459 Temperature: 1.050000 Total energy: -676.214473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.214473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.320487 (E_RNA) where: Base-Base interactions energy: -458.262 where: short stacking energy: -201.944 Base-Backbone interact. energy: -0.481 local terms energy: -217.577583 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -55.327 Dist. restrs. and SS energy: 0.106 (S_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: 459 Temperature: 1.100000 Total energy: -614.834835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.834835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.496423 (E_RNA) where: Base-Base interactions energy: -407.401 where: short stacking energy: -174.878 Base-Backbone interact. energy: -0.995 local terms energy: -208.100195 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -572.974018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.974018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.388776 (E_RNA) where: Base-Base interactions energy: -361.466 where: short stacking energy: -159.862 Base-Backbone interact. energy: 0.036 local terms energy: -211.958211 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.415 (S_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: 459 Temperature: 1.200000 Total energy: -485.280793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.280793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.776486 (E_RNA) where: Base-Base interactions energy: -292.910 where: short stacking energy: -131.689 Base-Backbone interact. energy: -0.753 local terms energy: -192.113194 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -452.064003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.064003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.548772 (E_RNA) where: Base-Base interactions energy: -271.724 where: short stacking energy: -109.959 Base-Backbone interact. energy: -1.274 local terms energy: -179.550468 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 0.485 (S_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: 459 Temperature: 1.300000 Total energy: -362.285566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.285566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.375714 (E_RNA) where: Base-Base interactions energy: -205.885 where: short stacking energy: -109.929 Base-Backbone interact. energy: -0.924 local terms energy: -155.566287 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -337.814474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.814474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.161368 (E_RNA) where: Base-Base interactions energy: -191.697 where: short stacking energy: -91.949 Base-Backbone interact. energy: -1.694 local terms energy: -144.770178 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -807.208056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.208056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.759840 (E_RNA) where: Base-Base interactions energy: -570.509 where: short stacking energy: -225.446 Base-Backbone interact. energy: 1.037 local terms energy: -238.288036 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -56.245 Dist. restrs. and SS energy: 0.552 (S_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: 460 Temperature: 0.950000 Total energy: -779.003787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.003787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.352462 (E_RNA) where: Base-Base interactions energy: -540.027 where: short stacking energy: -209.697 Base-Backbone interact. energy: -1.826 local terms energy: -237.499537 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -62.222 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -746.056887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.056887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.102888 (E_RNA) where: Base-Base interactions energy: -510.790 where: short stacking energy: -204.289 Base-Backbone interact. energy: -1.383 local terms energy: -233.929581 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.046 (S_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: 460 Temperature: 1.050000 Total energy: -699.990272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.990272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.189459 (E_RNA) where: Base-Base interactions energy: -460.141 where: short stacking energy: -194.137 Base-Backbone interact. energy: -0.286 local terms energy: -239.762001 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -607.867399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.867399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.033277 (E_RNA) where: Base-Base interactions energy: -397.098 where: short stacking energy: -177.471 Base-Backbone interact. energy: 0.047 local terms energy: -210.982434 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -610.576546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.576546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.750594 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -175.629 Base-Backbone interact. energy: -1.384 local terms energy: -195.340603 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 1.174 (S_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: 460 Temperature: 1.200000 Total energy: -467.611008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.611008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.966483 (E_RNA) where: Base-Base interactions energy: -292.723 where: short stacking energy: -125.662 Base-Backbone interact. energy: -0.640 local terms energy: -175.603348 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -449.746186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.746186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.668826 (E_RNA) where: Base-Base interactions energy: -294.727 where: short stacking energy: -140.290 Base-Backbone interact. energy: -0.284 local terms energy: -155.658052 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.923 (S_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: 460 Temperature: 1.300000 Total energy: -394.502724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.502724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.230314 (E_RNA) where: Base-Base interactions energy: -235.620 where: short stacking energy: -119.231 Base-Backbone interact. energy: 2.558 local terms energy: -162.168211 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -400.197307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.197307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.929497 (E_RNA) where: Base-Base interactions energy: -240.637 where: short stacking energy: -114.159 Base-Backbone interact. energy: 2.678 local terms energy: -162.970092 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -805.822955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.822955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.420637 (E_RNA) where: Base-Base interactions energy: -551.947 where: short stacking energy: -211.123 Base-Backbone interact. energy: -1.600 local terms energy: -252.873538 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.598 (S_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: 461 Temperature: 0.950000 Total energy: -780.151223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.151223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.265000 (E_RNA) where: Base-Base interactions energy: -537.245 where: short stacking energy: -223.939 Base-Backbone interact. energy: -1.921 local terms energy: -241.098968 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -65.138 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -734.781575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.781575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.018172 (E_RNA) where: Base-Base interactions energy: -503.988 where: short stacking energy: -204.608 Base-Backbone interact. energy: 2.477 local terms energy: -233.507465 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.237 (S_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: 461 Temperature: 1.050000 Total energy: -658.778998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.778998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.987414 (E_RNA) where: Base-Base interactions energy: -443.430 where: short stacking energy: -183.998 Base-Backbone interact. energy: 2.688 local terms energy: -218.245418 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -52.740 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -584.708564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.708564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.143097 (E_RNA) where: Base-Base interactions energy: -365.872 where: short stacking energy: -160.633 Base-Backbone interact. energy: 0.906 local terms energy: -220.176768 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.435 (S_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: 461 Temperature: 1.150000 Total energy: -611.499633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.499633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.674143 (E_RNA) where: Base-Base interactions energy: -422.173 where: short stacking energy: -179.979 Base-Backbone interact. energy: -1.266 local terms energy: -188.235603 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.175 (S_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: 461 Temperature: 1.200000 Total energy: -455.022680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.022680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.451541 (E_RNA) where: Base-Base interactions energy: -281.680 where: short stacking energy: -129.565 Base-Backbone interact. energy: -0.509 local terms energy: -173.261629 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -450.217578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.217578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.375823 (E_RNA) where: Base-Base interactions energy: -272.703 where: short stacking energy: -139.804 Base-Backbone interact. energy: 1.584 local terms energy: -179.256720 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.158 (S_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: 461 Temperature: 1.300000 Total energy: -361.106056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.106056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.618916 (E_RNA) where: Base-Base interactions energy: -210.018 where: short stacking energy: -94.128 Base-Backbone interact. energy: -0.725 local terms energy: -150.875983 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -12.105 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -406.249923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.249923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.581720 (E_RNA) where: Base-Base interactions energy: -242.317 where: short stacking energy: -104.099 Base-Backbone interact. energy: -0.337 local terms energy: -163.927897 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -14.792 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -818.883343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.883343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.785224 (E_RNA) where: Base-Base interactions energy: -582.822 where: short stacking energy: -218.117 Base-Backbone interact. energy: 1.319 local terms energy: -238.281870 where: bonds (distance) C4'-P energy: -50.935 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -57.663 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -787.081376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.081376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.575593 (E_RNA) where: Base-Base interactions energy: -554.268 where: short stacking energy: -217.197 Base-Backbone interact. energy: -1.585 local terms energy: -231.722630 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -61.762 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -717.452748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.452748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.074369 (E_RNA) where: Base-Base interactions energy: -486.793 where: short stacking energy: -199.953 Base-Backbone interact. energy: 0.780 local terms energy: -232.062259 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: 0.622 (S_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: 462 Temperature: 1.050000 Total energy: -687.553237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.553237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.346016 (E_RNA) where: Base-Base interactions energy: -452.339 where: short stacking energy: -191.061 Base-Backbone interact. energy: 1.020 local terms energy: -237.027244 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -51.949 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -57.948 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -611.849253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.849253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.071117 (E_RNA) where: Base-Base interactions energy: -423.326 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.745 local terms energy: -188.000268 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.222 (S_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: 462 Temperature: 1.150000 Total energy: -610.675999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.675999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.450297 (E_RNA) where: Base-Base interactions energy: -415.847 where: short stacking energy: -171.219 Base-Backbone interact. energy: -0.906 local terms energy: -195.696826 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -452.913401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.913401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.987059 (E_RNA) where: Base-Base interactions energy: -263.628 where: short stacking energy: -122.233 Base-Backbone interact. energy: 1.246 local terms energy: -190.604699 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -424.543940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.543940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.388315 (E_RNA) where: Base-Base interactions energy: -249.274 where: short stacking energy: -114.166 Base-Backbone interact. energy: 0.804 local terms energy: -176.917754 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -397.133928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.133928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.525569 (E_RNA) where: Base-Base interactions energy: -248.375 where: short stacking energy: -115.050 Base-Backbone interact. energy: 4.082 local terms energy: -153.231776 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.392 (S_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: 462 Temperature: 1.350000 Total energy: -353.967112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.967112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.356682 (E_RNA) where: Base-Base interactions energy: -194.443 where: short stacking energy: -97.517 Base-Backbone interact. energy: 2.829 local terms energy: -162.743359 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -802.978102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.978102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.459600 (E_RNA) where: Base-Base interactions energy: -556.355 where: short stacking energy: -218.203 Base-Backbone interact. energy: -0.660 local terms energy: -246.444323 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -59.712 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -53.536 Dist. restrs. and SS energy: 0.481 (S_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: 463 Temperature: 0.950000 Total energy: -773.242572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.242572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.914395 (E_RNA) where: Base-Base interactions energy: -527.325 where: short stacking energy: -227.657 Base-Backbone interact. energy: 0.902 local terms energy: -247.491149 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -62.517 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -728.376319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.376319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.041579 (E_RNA) where: Base-Base interactions energy: -488.475 where: short stacking energy: -215.632 Base-Backbone interact. energy: -0.621 local terms energy: -239.945273 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -55.239 Dist. restrs. and SS energy: 0.665 (S_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: 463 Temperature: 1.050000 Total energy: -680.141666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.141666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.511210 (E_RNA) where: Base-Base interactions energy: -457.561 where: short stacking energy: -188.618 Base-Backbone interact. energy: -0.647 local terms energy: -222.303389 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -56.419 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -606.748919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.748919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.792070 (E_RNA) where: Base-Base interactions energy: -402.979 where: short stacking energy: -163.656 Base-Backbone interact. energy: 1.745 local terms energy: -205.558588 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -601.953869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.953869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.334290 (E_RNA) where: Base-Base interactions energy: -409.077 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.395 local terms energy: -196.862988 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -472.940692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.940692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.041119 (E_RNA) where: Base-Base interactions energy: -287.701 where: short stacking energy: -125.385 Base-Backbone interact. energy: -2.094 local terms energy: -183.246030 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -435.185889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.185889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.216672 (E_RNA) where: Base-Base interactions energy: -266.752 where: short stacking energy: -129.153 Base-Backbone interact. energy: -0.050 local terms energy: -168.414573 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -26.025 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -408.785886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.785886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.871241 (E_RNA) where: Base-Base interactions energy: -244.043 where: short stacking energy: -90.597 Base-Backbone interact. energy: -2.658 local terms energy: -162.170359 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -11.542 Dist. restrs. and SS energy: 0.085 (S_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: 463 Temperature: 1.350000 Total energy: -382.949275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.949275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.480610 (E_RNA) where: Base-Base interactions energy: -235.181 where: short stacking energy: -109.893 Base-Backbone interact. energy: 1.285 local terms energy: -150.584887 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: 1.531 (S_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: 464 Temperature: 0.900000 Total energy: -790.383935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.383935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.841115 (E_RNA) where: Base-Base interactions energy: -556.979 where: short stacking energy: -228.795 Base-Backbone interact. energy: 1.774 local terms energy: -235.635936 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -61.709 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -790.620684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.620684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.411928 (E_RNA) where: Base-Base interactions energy: -547.345 where: short stacking energy: -219.242 Base-Backbone interact. energy: 1.673 local terms energy: -245.740720 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -56.602 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -729.838357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.838357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.769081 (E_RNA) where: Base-Base interactions energy: -493.198 where: short stacking energy: -216.461 Base-Backbone interact. energy: -0.316 local terms energy: -237.254136 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -59.907 Dist. restrs. and SS energy: 0.931 (S_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: 464 Temperature: 1.050000 Total energy: -661.344916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.344916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.586649 (E_RNA) where: Base-Base interactions energy: -454.509 where: short stacking energy: -169.626 Base-Backbone interact. energy: 1.075 local terms energy: -208.153085 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -625.469695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.469695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.466120 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -164.280 Base-Backbone interact. energy: -1.132 local terms energy: -207.045746 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -591.043704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.043704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.087519 (E_RNA) where: Base-Base interactions energy: -380.197 where: short stacking energy: -160.937 Base-Backbone interact. energy: -1.364 local terms energy: -211.526954 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -490.944461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.944461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.458846 (E_RNA) where: Base-Base interactions energy: -282.082 where: short stacking energy: -131.261 Base-Backbone interact. energy: -0.444 local terms energy: -208.932481 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -441.216713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.216713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.538602 (E_RNA) where: Base-Base interactions energy: -271.946 where: short stacking energy: -124.581 Base-Backbone interact. energy: -1.292 local terms energy: -168.300900 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -409.745362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.745362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.547538 (E_RNA) where: Base-Base interactions energy: -250.205 where: short stacking energy: -105.308 Base-Backbone interact. energy: -0.942 local terms energy: -160.400530 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 1.802 (S_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: 464 Temperature: 1.350000 Total energy: -330.646819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.646819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.462903 (E_RNA) where: Base-Base interactions energy: -186.962 where: short stacking energy: -84.887 Base-Backbone interact. energy: -0.677 local terms energy: -143.824049 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.816 (S_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: 465 Temperature: 0.900000 Total energy: -810.384036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.384036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.639388 (E_RNA) where: Base-Base interactions energy: -553.095 where: short stacking energy: -233.973 Base-Backbone interact. energy: -3.111 local terms energy: -254.433184 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -64.742 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -772.112168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.112168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.643735 (E_RNA) where: Base-Base interactions energy: -536.004 where: short stacking energy: -219.203 Base-Backbone interact. energy: -1.197 local terms energy: -235.442665 where: bonds (distance) C4'-P energy: -52.533 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -57.371 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -728.138609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.138609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.730415 (E_RNA) where: Base-Base interactions energy: -494.095 where: short stacking energy: -210.427 Base-Backbone interact. energy: 1.466 local terms energy: -236.101358 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -43.004 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 0.592 (S_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: 465 Temperature: 1.050000 Total energy: -674.113531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.113531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.177683 (E_RNA) where: Base-Base interactions energy: -456.318 where: short stacking energy: -198.432 Base-Backbone interact. energy: 0.643 local terms energy: -218.503423 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -603.328307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.328307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.045323 (E_RNA) where: Base-Base interactions energy: -394.152 where: short stacking energy: -157.738 Base-Backbone interact. energy: -3.107 local terms energy: -206.786556 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -575.266017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.266017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.882227 (E_RNA) where: Base-Base interactions energy: -362.111 where: short stacking energy: -163.486 Base-Backbone interact. energy: -1.077 local terms energy: -212.694450 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -452.414189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.414189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.414418 (E_RNA) where: Base-Base interactions energy: -271.961 where: short stacking energy: -137.912 Base-Backbone interact. energy: 0.280 local terms energy: -181.733510 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -477.487058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.487058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.882485 (E_RNA) where: Base-Base interactions energy: -304.174 where: short stacking energy: -136.156 Base-Backbone interact. energy: 0.896 local terms energy: -174.605018 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -402.677909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.677909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.043716 (E_RNA) where: Base-Base interactions energy: -227.030 where: short stacking energy: -100.781 Base-Backbone interact. energy: -0.883 local terms energy: -175.130451 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -20.667 Dist. restrs. and SS energy: 0.366 (S_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: 465 Temperature: 1.350000 Total energy: -355.045770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.045770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.353602 (E_RNA) where: Base-Base interactions energy: -201.751 where: short stacking energy: -99.760 Base-Backbone interact. energy: 0.104 local terms energy: -153.705893 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -9.830 Dist. restrs. and SS energy: 0.308 (S_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: 466 Temperature: 0.900000 Total energy: -810.641125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.641125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.725441 (E_RNA) where: Base-Base interactions energy: -570.974 where: short stacking energy: -233.705 Base-Backbone interact. energy: 3.778 local terms energy: -243.529219 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -69.183 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -796.116670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.116670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.367700 (E_RNA) where: Base-Base interactions energy: -554.695 where: short stacking energy: -226.009 Base-Backbone interact. energy: -0.952 local terms energy: -240.721524 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -58.078 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -732.638593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.638593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.939247 (E_RNA) where: Base-Base interactions energy: -493.717 where: short stacking energy: -213.172 Base-Backbone interact. energy: 5.400 local terms energy: -244.622879 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -58.217 Dist. restrs. and SS energy: 0.301 (S_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: 466 Temperature: 1.050000 Total energy: -708.548399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.548399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.726137 (E_RNA) where: Base-Base interactions energy: -472.107 where: short stacking energy: -192.912 Base-Backbone interact. energy: -0.848 local terms energy: -235.771215 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -590.486237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.486237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.938037 (E_RNA) where: Base-Base interactions energy: -380.750 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.257 local terms energy: -209.931232 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.452 (S_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: 466 Temperature: 1.150000 Total energy: -613.207109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.207109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.700247 (E_RNA) where: Base-Base interactions energy: -415.974 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.349 local terms energy: -198.376585 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -474.168244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.168244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.176542 (E_RNA) where: Base-Base interactions energy: -298.192 where: short stacking energy: -141.954 Base-Backbone interact. energy: 0.567 local terms energy: -177.551381 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -441.970847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.970847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.242122 (E_RNA) where: Base-Base interactions energy: -260.297 where: short stacking energy: -119.337 Base-Backbone interact. energy: -0.327 local terms energy: -181.618615 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -414.358179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.358179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.851774 (E_RNA) where: Base-Base interactions energy: -247.795 where: short stacking energy: -127.439 Base-Backbone interact. energy: -0.245 local terms energy: -166.811484 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.494 (S_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: 466 Temperature: 1.350000 Total energy: -344.588393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.588393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.139237 (E_RNA) where: Base-Base interactions energy: -212.251 where: short stacking energy: -105.259 Base-Backbone interact. energy: 1.215 local terms energy: -134.102979 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.551 (S_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: 467 Temperature: 0.900000 Total energy: -815.113152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.113152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.072343 (E_RNA) where: Base-Base interactions energy: -559.517 where: short stacking energy: -230.131 Base-Backbone interact. energy: 1.631 local terms energy: -258.187112 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -70.590 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -794.560340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.560340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.856873 (E_RNA) where: Base-Base interactions energy: -558.881 where: short stacking energy: -229.028 Base-Backbone interact. energy: 1.520 local terms energy: -237.495798 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -61.463 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -722.627379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.627379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.951959 (E_RNA) where: Base-Base interactions energy: -506.135 where: short stacking energy: -221.173 Base-Backbone interact. energy: 2.497 local terms energy: -219.313434 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -62.230 Dist. restrs. and SS energy: 0.325 (S_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: 467 Temperature: 1.050000 Total energy: -674.385050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.385050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.571411 (E_RNA) where: Base-Base interactions energy: -451.837 where: short stacking energy: -198.290 Base-Backbone interact. energy: -0.660 local terms energy: -222.073744 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -582.708149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.708149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.223253 (E_RNA) where: Base-Base interactions energy: -381.861 where: short stacking energy: -157.607 Base-Backbone interact. energy: -0.321 local terms energy: -201.041456 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 0.515 (S_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: 467 Temperature: 1.150000 Total energy: -587.598102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.598102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.790575 (E_RNA) where: Base-Base interactions energy: -384.249 where: short stacking energy: -166.271 Base-Backbone interact. energy: 0.214 local terms energy: -206.755791 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -492.482564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.482564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.633198 (E_RNA) where: Base-Base interactions energy: -316.281 where: short stacking energy: -146.724 Base-Backbone interact. energy: 0.350 local terms energy: -176.701674 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -444.026092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.026092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.158677 (E_RNA) where: Base-Base interactions energy: -264.842 where: short stacking energy: -129.604 Base-Backbone interact. energy: -0.405 local terms energy: -178.911608 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -379.239986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.239986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.661452 (E_RNA) where: Base-Base interactions energy: -226.237 where: short stacking energy: -106.956 Base-Backbone interact. energy: -0.725 local terms energy: -152.698792 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 0.421 (S_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: 467 Temperature: 1.350000 Total energy: -367.143067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.143067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.514821 (E_RNA) where: Base-Base interactions energy: -206.482 where: short stacking energy: -85.408 Base-Backbone interact. energy: -1.420 local terms energy: -159.613047 where: bonds (distance) C4'-P energy: -51.576 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.372 (S_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: 468 Temperature: 0.900000 Total energy: -803.870837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.870837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.400773 (E_RNA) where: Base-Base interactions energy: -558.204 where: short stacking energy: -233.000 Base-Backbone interact. energy: 4.822 local terms energy: -251.019226 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -66.830 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -786.831371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.831371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.984053 (E_RNA) where: Base-Base interactions energy: -559.784 where: short stacking energy: -222.938 Base-Backbone interact. energy: -0.201 local terms energy: -226.998456 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -62.896 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -746.320208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.320208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.672576 (E_RNA) where: Base-Base interactions energy: -505.198 where: short stacking energy: -211.001 Base-Backbone interact. energy: 0.614 local terms energy: -242.087742 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -59.534 Dist. restrs. and SS energy: 0.352 (S_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: 468 Temperature: 1.050000 Total energy: -685.758725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.758725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.431499 (E_RNA) where: Base-Base interactions energy: -457.854 where: short stacking energy: -202.535 Base-Backbone interact. energy: -0.291 local terms energy: -228.286315 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -53.158 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -631.944768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.944768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.090352 (E_RNA) where: Base-Base interactions energy: -421.330 where: short stacking energy: -162.842 Base-Backbone interact. energy: 0.409 local terms energy: -212.169120 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -556.734310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.734310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.053562 (E_RNA) where: Base-Base interactions energy: -371.195 where: short stacking energy: -152.272 Base-Backbone interact. energy: -1.716 local terms energy: -184.142979 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -490.774335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.774335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.948858 (E_RNA) where: Base-Base interactions energy: -310.085 where: short stacking energy: -130.955 Base-Backbone interact. energy: -1.409 local terms energy: -179.454878 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -454.189939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.189939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.864410 (E_RNA) where: Base-Base interactions energy: -289.385 where: short stacking energy: -129.924 Base-Backbone interact. energy: -1.114 local terms energy: -164.365146 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -423.706761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.706761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.762856 (E_RNA) where: Base-Base interactions energy: -251.172 where: short stacking energy: -108.111 Base-Backbone interact. energy: -1.720 local terms energy: -172.871230 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 2.056 (S_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: 468 Temperature: 1.350000 Total energy: -317.080956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.080956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.688049 (E_RNA) where: Base-Base interactions energy: -171.815 where: short stacking energy: -76.677 Base-Backbone interact. energy: -0.772 local terms energy: -145.100837 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: 0.607 (S_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: 469 Temperature: 0.900000 Total energy: -821.185732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.185732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.832391 (E_RNA) where: Base-Base interactions energy: -568.465 where: short stacking energy: -229.825 Base-Backbone interact. energy: -0.048 local terms energy: -253.319489 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -66.748 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -783.096740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.096740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.558098 (E_RNA) where: Base-Base interactions energy: -535.993 where: short stacking energy: -198.987 Base-Backbone interact. energy: 0.210 local terms energy: -247.775618 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -746.771147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.771147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.055992 (E_RNA) where: Base-Base interactions energy: -504.764 where: short stacking energy: -215.899 Base-Backbone interact. energy: -0.681 local terms energy: -241.611118 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -58.081 Dist. restrs. and SS energy: 0.285 (S_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: 469 Temperature: 1.050000 Total energy: -681.709602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.709602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.216606 (E_RNA) where: Base-Base interactions energy: -458.404 where: short stacking energy: -194.958 Base-Backbone interact. energy: -0.070 local terms energy: -223.742082 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -654.007292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.007292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.334596 (E_RNA) where: Base-Base interactions energy: -442.751 where: short stacking energy: -177.278 Base-Backbone interact. energy: -2.883 local terms energy: -210.700102 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -624.344900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.344900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.429517 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -180.655 Base-Backbone interact. energy: -1.053 local terms energy: -209.000195 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -494.481846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.481846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.022522 (E_RNA) where: Base-Base interactions energy: -303.763 where: short stacking energy: -144.401 Base-Backbone interact. energy: -3.093 local terms energy: -188.166921 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -32.408 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -464.088458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.088458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.013326 (E_RNA) where: Base-Base interactions energy: -278.601 where: short stacking energy: -129.942 Base-Backbone interact. energy: -0.962 local terms energy: -185.450314 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -397.091008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.091008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.471926 (E_RNA) where: Base-Base interactions energy: -234.106 where: short stacking energy: -114.846 Base-Backbone interact. energy: -0.496 local terms energy: -162.870352 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 0.381 (S_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: 469 Temperature: 1.350000 Total energy: -311.612849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.612849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.634572 (E_RNA) where: Base-Base interactions energy: -144.655 where: short stacking energy: -85.803 Base-Backbone interact. energy: 3.561 local terms energy: -177.540810 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -820.947528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.947528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.180028 (E_RNA) where: Base-Base interactions energy: -570.608 where: short stacking energy: -220.026 Base-Backbone interact. energy: 1.701 local terms energy: -252.272675 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -56.431 Dist. restrs. and SS energy: 0.233 (S_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: 470 Temperature: 0.950000 Total energy: -798.401479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.401479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.327702 (E_RNA) where: Base-Base interactions energy: -554.916 where: short stacking energy: -222.259 Base-Backbone interact. energy: -1.676 local terms energy: -242.735981 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -62.378 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -706.669212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.669212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.033541 (E_RNA) where: Base-Base interactions energy: -463.784 where: short stacking energy: -214.609 Base-Backbone interact. energy: 0.966 local terms energy: -244.215426 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -58.334 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -714.288319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.288319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.528887 (E_RNA) where: Base-Base interactions energy: -479.140 where: short stacking energy: -209.087 Base-Backbone interact. energy: -2.111 local terms energy: -233.277413 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -56.875 Dist. restrs. and SS energy: 0.241 (S_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: 470 Temperature: 1.100000 Total energy: -651.641416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.641416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.227456 (E_RNA) where: Base-Base interactions energy: -437.649 where: short stacking energy: -180.888 Base-Backbone interact. energy: -0.430 local terms energy: -214.148416 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -602.094691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.094691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.325268 (E_RNA) where: Base-Base interactions energy: -400.222 where: short stacking energy: -174.967 Base-Backbone interact. energy: 0.244 local terms energy: -202.346792 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -476.555743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.555743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.964231 (E_RNA) where: Base-Base interactions energy: -289.197 where: short stacking energy: -132.489 Base-Backbone interact. energy: -1.208 local terms energy: -186.559111 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. 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: -438.927152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.927152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.341871 (E_RNA) where: Base-Base interactions energy: -268.105 where: short stacking energy: -125.314 Base-Backbone interact. energy: 0.124 local terms energy: -171.360870 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -374.787447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.787447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.290836 (E_RNA) where: Base-Base interactions energy: -215.204 where: short stacking energy: -104.299 Base-Backbone interact. energy: -1.121 local terms energy: -158.965538 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -10.479 Dist. restrs. and SS energy: 0.503 (S_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: 470 Temperature: 1.350000 Total energy: -321.873308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.873308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.153304 (E_RNA) where: Base-Base interactions energy: -187.768 where: short stacking energy: -72.217 Base-Backbone interact. energy: 0.202 local terms energy: -134.586839 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: 4.556 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -793.947646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.947646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.122937 (E_RNA) where: Base-Base interactions energy: -554.793 where: short stacking energy: -219.983 Base-Backbone interact. energy: 3.172 local terms energy: -242.501619 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -60.283 Dist. restrs. and SS energy: 0.175 (S_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: 471 Temperature: 0.950000 Total energy: -781.667430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.667430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.517334 (E_RNA) where: Base-Base interactions energy: -541.476 where: short stacking energy: -221.833 Base-Backbone interact. energy: 0.698 local terms energy: -241.739437 where: bonds (distance) C4'-P energy: -54.053 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -61.675 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -702.747706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.747706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.779010 (E_RNA) where: Base-Base interactions energy: -458.506 where: short stacking energy: -200.112 Base-Backbone interact. energy: 1.591 local terms energy: -246.864349 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -722.646683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.646683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.195657 (E_RNA) where: Base-Base interactions energy: -482.107 where: short stacking energy: -204.301 Base-Backbone interact. energy: 0.293 local terms energy: -241.381897 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -58.258 Dist. restrs. and SS energy: 0.549 (S_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: 471 Temperature: 1.100000 Total energy: -647.737781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.737781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.599399 (E_RNA) where: Base-Base interactions energy: -443.069 where: short stacking energy: -179.517 Base-Backbone interact. energy: -1.761 local terms energy: -204.768899 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -596.456342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.456342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.940166 (E_RNA) where: Base-Base interactions energy: -390.723 where: short stacking energy: -151.061 Base-Backbone interact. energy: 1.353 local terms energy: -207.570083 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -472.690935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.690935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.802237 (E_RNA) where: Base-Base interactions energy: -284.085 where: short stacking energy: -115.566 Base-Backbone interact. energy: 0.970 local terms energy: -190.687312 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -31.413 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -460.768685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.768685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.468638 (E_RNA) where: Base-Base interactions energy: -277.214 where: short stacking energy: -112.348 Base-Backbone interact. energy: -0.768 local terms energy: -183.487062 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -383.466650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.466650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.885421 (E_RNA) where: Base-Base interactions energy: -228.105 where: short stacking energy: -117.464 Base-Backbone interact. energy: -0.230 local terms energy: -155.550120 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 0.419 (S_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: 471 Temperature: 1.350000 Total energy: -356.345472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.345472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.580292 (E_RNA) where: Base-Base interactions energy: -193.596 where: short stacking energy: -96.851 Base-Backbone interact. energy: -1.608 local terms energy: -162.376802 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 1.235 (S_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: 472 Temperature: 0.900000 Total energy: -811.948677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.948677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.373575 (E_RNA) where: Base-Base interactions energy: -566.051 where: short stacking energy: -233.916 Base-Backbone interact. energy: 1.832 local terms energy: -248.154099 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -67.333 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -775.645816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.645816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.877783 (E_RNA) where: Base-Base interactions energy: -539.761 where: short stacking energy: -209.185 Base-Backbone interact. energy: 0.001 local terms energy: -236.118226 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -54.715 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -721.051699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.051699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.688564 (E_RNA) where: Base-Base interactions energy: -488.730 where: short stacking energy: -212.380 Base-Backbone interact. energy: -0.521 local terms energy: -232.437817 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -57.749 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -695.403179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.403179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.149186 (E_RNA) where: Base-Base interactions energy: -477.303 where: short stacking energy: -199.355 Base-Backbone interact. energy: -1.985 local terms energy: -216.860409 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -669.166509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.166509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.176355 (E_RNA) where: Base-Base interactions energy: -455.471 where: short stacking energy: -179.865 Base-Backbone interact. energy: -1.664 local terms energy: -213.040773 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -604.862551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.862551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.392474 (E_RNA) where: Base-Base interactions energy: -398.315 where: short stacking energy: -176.331 Base-Backbone interact. energy: -0.644 local terms energy: -207.432972 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -488.479335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.479335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.601178 (E_RNA) where: Base-Base interactions energy: -313.601 where: short stacking energy: -143.505 Base-Backbone interact. energy: -2.140 local terms energy: -173.860706 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -442.454649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.454649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.804860 (E_RNA) where: Base-Base interactions energy: -259.450 where: short stacking energy: -109.959 Base-Backbone interact. energy: -0.215 local terms energy: -184.140524 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 1.350 (S_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: 472 Temperature: 1.300000 Total energy: -370.104737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.104737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.045280 (E_RNA) where: Base-Base interactions energy: -208.864 where: short stacking energy: -107.724 Base-Backbone interact. energy: -0.826 local terms energy: -161.355232 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -336.031538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.031538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.230357 (E_RNA) where: Base-Base interactions energy: -198.159 where: short stacking energy: -92.284 Base-Backbone interact. energy: 1.017 local terms energy: -139.088515 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -3.796 Dist. restrs. and SS energy: 0.199 (S_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: 473 Temperature: 0.900000 Total energy: -803.228017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.228017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.685694 (E_RNA) where: Base-Base interactions energy: -558.428 where: short stacking energy: -222.815 Base-Backbone interact. energy: 2.335 local terms energy: -247.593100 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -60.463 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -775.838545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.838545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.058759 (E_RNA) where: Base-Base interactions energy: -533.289 where: short stacking energy: -202.424 Base-Backbone interact. energy: 1.923 local terms energy: -244.693348 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -55.028 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -713.053515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.053515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.508517 (E_RNA) where: Base-Base interactions energy: -471.643 where: short stacking energy: -197.517 Base-Backbone interact. energy: 1.596 local terms energy: -243.461871 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -56.419 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -686.753377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.753377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.055953 (E_RNA) where: Base-Base interactions energy: -468.408 where: short stacking energy: -178.468 Base-Backbone interact. energy: 1.928 local terms energy: -220.576485 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.303 (S_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: 473 Temperature: 1.100000 Total energy: -641.097214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.097214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.551604 (E_RNA) where: Base-Base interactions energy: -433.877 where: short stacking energy: -179.654 Base-Backbone interact. energy: 2.074 local terms energy: -211.748745 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -594.525255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.525255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.906383 (E_RNA) where: Base-Base interactions energy: -381.445 where: short stacking energy: -163.595 Base-Backbone interact. energy: -1.547 local terms energy: -211.914069 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -486.723614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.723614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.444009 (E_RNA) where: Base-Base interactions energy: -306.430 where: short stacking energy: -123.717 Base-Backbone interact. energy: 0.310 local terms energy: -184.323768 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -458.635251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.635251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.152566 (E_RNA) where: Base-Base interactions energy: -275.592 where: short stacking energy: -127.975 Base-Backbone interact. energy: -1.140 local terms energy: -182.420738 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 0.517 (S_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: 473 Temperature: 1.300000 Total energy: -376.417823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.417823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.641763 (E_RNA) where: Base-Base interactions energy: -203.471 where: short stacking energy: -98.043 Base-Backbone interact. energy: -0.409 local terms energy: -172.761881 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -360.884016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.884016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.017013 (E_RNA) where: Base-Base interactions energy: -208.603 where: short stacking energy: -108.871 Base-Backbone interact. energy: -0.998 local terms energy: -152.416674 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 1.133 (S_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: 474 Temperature: 0.900000 Total energy: -812.626405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.626405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.750625 (E_RNA) where: Base-Base interactions energy: -564.272 where: short stacking energy: -221.345 Base-Backbone interact. energy: 0.589 local terms energy: -250.067797 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -68.977 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -787.863439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.863439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.829450 (E_RNA) where: Base-Base interactions energy: -564.994 where: short stacking energy: -230.387 Base-Backbone interact. energy: 0.979 local terms energy: -224.814579 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -53.872 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -733.833635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.833635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.895499 (E_RNA) where: Base-Base interactions energy: -487.572 where: short stacking energy: -210.629 Base-Backbone interact. energy: -2.000 local terms energy: -244.323856 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -57.803 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -719.271721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.271721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.457702 (E_RNA) where: Base-Base interactions energy: -489.771 where: short stacking energy: -202.311 Base-Backbone interact. energy: -1.094 local terms energy: -228.592257 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.186 (S_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: 474 Temperature: 1.100000 Total energy: -595.127041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.127041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.273811 (E_RNA) where: Base-Base interactions energy: -383.586 where: short stacking energy: -170.085 Base-Backbone interact. energy: -0.134 local terms energy: -211.553942 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.147 (S_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: 474 Temperature: 1.150000 Total energy: -622.113044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.113044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.026167 (E_RNA) where: Base-Base interactions energy: -422.062 where: short stacking energy: -158.690 Base-Backbone interact. energy: 0.395 local terms energy: -201.359540 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -486.442913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.442913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.474942 (E_RNA) where: Base-Base interactions energy: -294.604 where: short stacking energy: -149.874 Base-Backbone interact. energy: -1.238 local terms energy: -191.632975 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -436.893260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.893260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.646836 (E_RNA) where: Base-Base interactions energy: -257.674 where: short stacking energy: -119.467 Base-Backbone interact. energy: -1.084 local terms energy: -180.888689 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 2.754 (S_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: 474 Temperature: 1.300000 Total energy: -373.136532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.136532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.403220 (E_RNA) where: Base-Base interactions energy: -208.164 where: short stacking energy: -102.055 Base-Backbone interact. energy: -1.117 local terms energy: -165.122349 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -361.071768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.071768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.182405 (E_RNA) where: Base-Base interactions energy: -198.475 where: short stacking energy: -82.580 Base-Backbone interact. energy: -0.070 local terms energy: -162.637236 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -8.266 Dist. restrs. and SS energy: 0.111 (S_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: 475 Temperature: 0.900000 Total energy: -811.941905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.941905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.589609 (E_RNA) where: Base-Base interactions energy: -559.492 where: short stacking energy: -227.234 Base-Backbone interact. energy: 0.185 local terms energy: -253.282504 where: bonds (distance) C4'-P energy: -53.779 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -58.479 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -55.969 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -800.886005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.886005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.946842 (E_RNA) where: Base-Base interactions energy: -559.747 where: short stacking energy: -225.481 Base-Backbone interact. energy: 2.930 local terms energy: -244.129977 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -55.493 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -62.295 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -721.975057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.975057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.420509 (E_RNA) where: Base-Base interactions energy: -486.409 where: short stacking energy: -205.421 Base-Backbone interact. energy: 1.346 local terms energy: -237.357568 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -57.009 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -732.327771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.327771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.817342 (E_RNA) where: Base-Base interactions energy: -491.325 where: short stacking energy: -196.706 Base-Backbone interact. energy: -1.304 local terms energy: -240.188089 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -58.117 Dist. restrs. and SS energy: 0.490 (S_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: 475 Temperature: 1.100000 Total energy: -608.492247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.492247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.553139 (E_RNA) where: Base-Base interactions energy: -408.020 where: short stacking energy: -178.536 Base-Backbone interact. energy: -1.525 local terms energy: -199.008686 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 0.061 (S_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: 475 Temperature: 1.150000 Total energy: -628.645016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.645016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.260217 (E_RNA) where: Base-Base interactions energy: -433.918 where: short stacking energy: -177.366 Base-Backbone interact. energy: -2.972 local terms energy: -192.369707 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -489.947504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.947504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.653080 (E_RNA) where: Base-Base interactions energy: -308.229 where: short stacking energy: -151.305 Base-Backbone interact. energy: 0.349 local terms energy: -182.772955 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -490.503635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.503635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.701552 (E_RNA) where: Base-Base interactions energy: -330.854 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.949 local terms energy: -158.898663 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 0.198 (S_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: 475 Temperature: 1.300000 Total energy: -363.679335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.679335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.196537 (E_RNA) where: Base-Base interactions energy: -207.962 where: short stacking energy: -85.151 Base-Backbone interact. energy: 0.414 local terms energy: -156.648952 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -9.413 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -338.359455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.359455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.784515 (E_RNA) where: Base-Base interactions energy: -193.561 where: short stacking energy: -82.609 Base-Backbone interact. energy: -0.650 local terms energy: -144.573421 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.425 (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/DAPT-02b68dab_01 DONE DONE DONE DONE