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/ID_420-d44eb07e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_420-d44eb07e/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_420-d44eb07e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_420-d44eb07e/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_420-d44eb07e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_420-d44eb07e/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_420-d44eb07e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_420-d44eb07e/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_420-d44eb07e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_420-d44eb07e/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_420-d44eb07e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_420-d44eb07e/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_420-d44eb07e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_420-d44eb07e/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_420-d44eb07e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_420-d44eb07e/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_420-d44eb07e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_420-d44eb07e/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_420-d44eb07e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_420-d44eb07e/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -324.705162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.705162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.743073 (E_RNA) where: Base-Base interactions energy: -228.448 where: short stacking energy: -107.156 Base-Backbone interact. energy: -0.251 local terms energy: -116.948623 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 20.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -337.445095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.445095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.333798 (E_RNA) where: Base-Base interactions energy: -249.971 where: short stacking energy: -94.400 Base-Backbone interact. energy: -0.336 local terms energy: -95.116088 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -322.134166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.559233 (E_RNA) where: Base-Base interactions energy: -238.465 where: short stacking energy: -88.354 Base-Backbone interact. energy: 0.028 local terms energy: -98.123025 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 14.425 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -345.157800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.157800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.839380 (E_RNA) where: Base-Base interactions energy: -254.249 where: short stacking energy: -93.482 Base-Backbone interact. energy: -0.432 local terms energy: -105.158238 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 14.682 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -313.531237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.531237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.568060 (E_RNA) where: Base-Base interactions energy: -222.303 where: short stacking energy: -90.506 Base-Backbone interact. energy: -0.093 local terms energy: -104.171713 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 13.037 (S_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: -262.642046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.642046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.016314 (E_RNA) where: Base-Base interactions energy: -175.122 where: short stacking energy: -68.904 Base-Backbone interact. energy: -1.073 local terms energy: -104.821260 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 18.374 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -232.088998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.088998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.232973 (E_RNA) where: Base-Base interactions energy: -149.044 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.146 local terms energy: -96.042118 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 13.144 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -267.293749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.293749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.655642 (E_RNA) where: Base-Base interactions energy: -174.063 where: short stacking energy: -79.265 Base-Backbone interact. energy: -1.015 local terms energy: -113.027812 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 20.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -269.816135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.816135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.261393 (E_RNA) where: Base-Base interactions energy: -200.407 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.395 local terms energy: -85.459861 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 16.445 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -336.728387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.728387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.585455 (E_RNA) where: Base-Base interactions energy: -248.788 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.702 local terms energy: -101.095698 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 13.857 (S_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: -364.936290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.936290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.209860 (E_RNA) where: Base-Base interactions energy: -252.318 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.063 local terms energy: -123.428238 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -383.265603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.265603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.749431 (E_RNA) where: Base-Base interactions energy: -279.252 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.188 local terms energy: -112.881885 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -345.620178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.620178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.041528 (E_RNA) where: Base-Base interactions energy: -257.927 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.256 local terms energy: -105.578696 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 17.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -385.611266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.611266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.666461 (E_RNA) where: Base-Base interactions energy: -281.085 where: short stacking energy: -104.006 Base-Backbone interact. energy: -0.353 local terms energy: -113.228192 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. 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: -327.972486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.972486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.022435 (E_RNA) where: Base-Base interactions energy: -241.157 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.140 local terms energy: -99.001852 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 12.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -252.310202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.310202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.947273 (E_RNA) where: Base-Base interactions energy: -171.711 where: short stacking energy: -71.232 Base-Backbone interact. energy: -1.761 local terms energy: -97.528309 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 18.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -369.844274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.844274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.317345 (E_RNA) where: Base-Base interactions energy: -284.299 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.205 local terms energy: -91.993535 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -392.313451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.313451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.174908 (E_RNA) where: Base-Base interactions energy: -290.754 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.292 local terms energy: -109.129052 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -28.678 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -254.827236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.827236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.492884 (E_RNA) where: Base-Base interactions energy: -184.252 where: short stacking energy: -73.376 Base-Backbone interact. energy: -0.071 local terms energy: -94.168924 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -0.134 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 23.666 (S_DIST_RNA) chem. 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: -337.060804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.060804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.656482 (E_RNA) where: Base-Base interactions energy: -265.818 where: short stacking energy: -95.607 Base-Backbone interact. energy: -1.306 local terms energy: -91.339748 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 19.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -410.841668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.841668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.771803 (E_RNA) where: Base-Base interactions energy: -289.111 where: short stacking energy: -105.784 Base-Backbone interact. energy: -0.443 local terms energy: -128.218131 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 6.930 (S_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: -369.532330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.532330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.555265 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -98.497 Base-Backbone interact. energy: -0.268 local terms energy: -114.961766 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -412.871036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.871036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.695084 (E_RNA) where: Base-Base interactions energy: -315.351 where: short stacking energy: -107.215 Base-Backbone interact. energy: 0.659 local terms energy: -108.729842 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.369248 (E_RNA) where: Base-Base interactions energy: -263.656 where: short stacking energy: -107.814 Base-Backbone interact. energy: 0.336 local terms energy: -115.049583 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 13.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -406.862899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.862899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.729008 (E_RNA) where: Base-Base interactions energy: -291.081 where: short stacking energy: -107.828 Base-Backbone interact. energy: -1.205 local terms energy: -124.820859 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 9.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -338.469728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.469728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.236450 (E_RNA) where: Base-Base interactions energy: -237.008 where: short stacking energy: -70.125 Base-Backbone interact. energy: -0.188 local terms energy: -111.039819 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 9.767 (S_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: 4 Temperature: 1.200000 Total energy: -381.736553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.736553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.965783 (E_RNA) where: Base-Base interactions energy: -276.941 where: short stacking energy: -107.959 Base-Backbone interact. energy: -0.366 local terms energy: -116.658807 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 12.229 (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: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -408.685089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.685089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.929910 (E_RNA) where: Base-Base interactions energy: -311.855 where: short stacking energy: -118.286 Base-Backbone interact. energy: -0.199 local terms energy: -105.108528 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -355.538291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.538291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.126200 (E_RNA) where: Base-Base interactions energy: -263.881 where: short stacking energy: -93.241 Base-Backbone interact. energy: -1.502 local terms energy: -101.742462 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -299.693263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.693263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.598919 (E_RNA) where: Base-Base interactions energy: -220.848 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.294 local terms energy: -97.608111 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 18.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -415.344494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.032246 (E_RNA) where: Base-Base interactions energy: -297.498 where: short stacking energy: -98.022 Base-Backbone interact. energy: -1.616 local terms energy: -119.917884 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 3.688 (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: 5 Temperature: 0.950000 Total energy: -423.393959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.393959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.849025 (E_RNA) where: Base-Base interactions energy: -317.244 where: short stacking energy: -119.412 Base-Backbone interact. energy: -0.721 local terms energy: -118.883500 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 13.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -368.949988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.949988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.936764 (E_RNA) where: Base-Base interactions energy: -258.111 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.890 local terms energy: -123.021894 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -425.491606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.491606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.020799 (E_RNA) where: Base-Base interactions energy: -312.601 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.649 local terms energy: -121.701564 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -413.244096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.244096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.668395 (E_RNA) where: Base-Base interactions energy: -299.637 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.672 local terms energy: -122.720025 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -415.225064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.225064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.498917 (E_RNA) where: Base-Base interactions energy: -317.575 where: short stacking energy: -120.209 Base-Backbone interact. energy: -0.692 local terms energy: -107.231530 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 10.274 (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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -364.814140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.814140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.943040 (E_RNA) where: Base-Base interactions energy: -269.780 where: short stacking energy: -103.404 Base-Backbone interact. energy: 0.891 local terms energy: -110.260616 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 14.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -415.450504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.450504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.753907 (E_RNA) where: Base-Base interactions energy: -302.574 where: short stacking energy: -116.799 Base-Backbone interact. energy: -0.294 local terms energy: -125.982005 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 13.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -382.625876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.625876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.484808 (E_RNA) where: Base-Base interactions energy: -276.188 where: short stacking energy: -100.393 Base-Backbone interact. energy: -0.509 local terms energy: -116.738244 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -330.975577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.975577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.355357 (E_RNA) where: Base-Base interactions energy: -241.533 where: short stacking energy: -95.540 Base-Backbone interact. energy: -0.384 local terms energy: -102.438444 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 13.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -459.040267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.040267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.111295 (E_RNA) where: Base-Base interactions energy: -336.154 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.572 local terms energy: -128.385500 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -399.884097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.884097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.326054 (E_RNA) where: Base-Base interactions energy: -279.529 where: short stacking energy: -92.689 Base-Backbone interact. energy: -0.050 local terms energy: -126.176543 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -481.152944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.152944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.670427 (E_RNA) where: Base-Base interactions energy: -349.193 where: short stacking energy: -132.258 Base-Backbone interact. energy: -0.998 local terms energy: -137.710039 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.413316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.828913 (E_RNA) where: Base-Base interactions energy: -280.628 where: short stacking energy: -106.051 Base-Backbone interact. energy: -0.211 local terms energy: -116.611632 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -429.842210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.842210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.463360 (E_RNA) where: Base-Base interactions energy: -310.446 where: short stacking energy: -104.228 Base-Backbone interact. energy: -1.735 local terms energy: -129.282182 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 11.621 (S_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: 6 Temperature: 1.150000 Total energy: -482.651622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106151 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -126.216 Base-Backbone interact. energy: 0.729 local terms energy: -126.050200 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -432.111767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.111767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.437674 (E_RNA) where: Base-Base interactions energy: -312.266 where: short stacking energy: -117.490 Base-Backbone interact. energy: 1.317 local terms energy: -130.488070 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 9.326 (S_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: 6 Temperature: 1.250000 Total energy: -382.252810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.252810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.629832 (E_RNA) where: Base-Base interactions energy: -271.542 where: short stacking energy: -106.912 Base-Backbone interact. energy: 0.989 local terms energy: -125.076070 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 13.377 (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: 6 Temperature: 1.300000 Total energy: -405.171327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.171327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.770161 (E_RNA) where: Base-Base interactions energy: -301.381 where: short stacking energy: -114.685 Base-Backbone interact. energy: 0.200 local terms energy: -119.056149 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 12.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -372.671492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.671492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.662041 (E_RNA) where: Base-Base interactions energy: -272.435 where: short stacking energy: -96.654 Base-Backbone interact. energy: 5.630 local terms energy: -118.856888 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 12.991 (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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -466.280161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.280161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.956737 (E_RNA) where: Base-Base interactions energy: -347.300 where: short stacking energy: -128.405 Base-Backbone interact. energy: -0.432 local terms energy: -125.671065 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -480.706835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.706835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.120063 (E_RNA) where: Base-Base interactions energy: -357.087 where: short stacking energy: -139.687 Base-Backbone interact. energy: -0.229 local terms energy: -131.803728 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 8.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -403.442295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.442295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.605283 (E_RNA) where: Base-Base interactions energy: -294.804 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.155 local terms energy: -114.646348 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. 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: -470.148119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.148119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.513071 (E_RNA) where: Base-Base interactions energy: -356.337 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.336 local terms energy: -118.839961 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -413.912572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.912572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.789053 (E_RNA) where: Base-Base interactions energy: -304.959 where: short stacking energy: -115.209 Base-Backbone interact. energy: -0.522 local terms energy: -116.692307 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -466.652695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.488207 (E_RNA) where: Base-Base interactions energy: -345.631 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.244 local terms energy: -128.877163 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -440.919650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.919650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.701730 (E_RNA) where: Base-Base interactions energy: -319.563 where: short stacking energy: -120.077 Base-Backbone interact. energy: -0.193 local terms energy: -131.945603 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 10.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -443.614414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.614414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.949716 (E_RNA) where: Base-Base interactions energy: -334.970 where: short stacking energy: -118.834 Base-Backbone interact. energy: -0.894 local terms energy: -116.944417 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.859 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -420.118464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.118464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.430474 (E_RNA) where: Base-Base interactions energy: -306.839 where: short stacking energy: -112.832 Base-Backbone interact. energy: 0.233 local terms energy: -124.824160 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 11.312 (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: 7 Temperature: 1.350000 Total energy: -390.405841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.405841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.946283 (E_RNA) where: Base-Base interactions energy: -298.013 where: short stacking energy: -115.918 Base-Backbone interact. energy: 6.989 local terms energy: -116.922534 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 17.540 (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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -492.152659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.152659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.279855 (E_RNA) where: Base-Base interactions energy: -362.039 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.271 local terms energy: -141.632351 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -470.367737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.367737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.491522 (E_RNA) where: Base-Base interactions energy: -352.576 where: short stacking energy: -128.170 Base-Backbone interact. energy: 0.795 local terms energy: -124.711360 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. 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: -468.202321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.202321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.244868 (E_RNA) where: Base-Base interactions energy: -357.260 where: short stacking energy: -137.377 Base-Backbone interact. energy: 0.947 local terms energy: -126.931656 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 15.043 (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: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -394.720044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.720044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.092344 (E_RNA) where: Base-Base interactions energy: -292.591 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.177 local terms energy: -112.324188 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -500.220231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.220231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.466096 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -144.559 Base-Backbone interact. energy: -0.444 local terms energy: -137.773251 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -393.244859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.244859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.965409 (E_RNA) where: Base-Base interactions energy: -289.100 where: short stacking energy: -105.216 Base-Backbone interact. energy: 1.492 local terms energy: -116.356568 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -439.140681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.140681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.005310 (E_RNA) where: Base-Base interactions energy: -327.822 where: short stacking energy: -125.481 Base-Backbone interact. energy: -0.409 local terms energy: -120.774457 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 9.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -477.361474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.361474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.024384 (E_RNA) where: Base-Base interactions energy: -358.075 where: short stacking energy: -143.088 Base-Backbone interact. energy: 0.586 local terms energy: -126.535284 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -426.247978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.247978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.242866 (E_RNA) where: Base-Base interactions energy: -321.172 where: short stacking energy: -127.679 Base-Backbone interact. energy: -0.853 local terms energy: -115.217293 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 10.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -389.312328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.312328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.723128 (E_RNA) where: Base-Base interactions energy: -292.524 where: short stacking energy: -101.107 Base-Backbone interact. energy: 0.908 local terms energy: -111.107084 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 13.411 (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: 9 Temperature: 0.900000 Total energy: -504.239831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.239831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.482397 (E_RNA) where: Base-Base interactions energy: -364.920 where: short stacking energy: -131.112 Base-Backbone interact. energy: -0.419 local terms energy: -143.143270 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. 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: -498.396479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.396479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.438709 (E_RNA) where: Base-Base interactions energy: -377.493 where: short stacking energy: -136.344 Base-Backbone interact. energy: -0.073 local terms energy: -122.872578 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. 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: -449.303872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.303872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.903304 (E_RNA) where: Base-Base interactions energy: -328.982 where: short stacking energy: -130.882 Base-Backbone interact. energy: -1.018 local terms energy: -127.903541 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 8.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -534.126824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.126824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834268 (E_RNA) where: Base-Base interactions energy: -390.157 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.215 local terms energy: -148.462294 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -416.570547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.570547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.604105 (E_RNA) where: Base-Base interactions energy: -313.293 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.389 local terms energy: -111.922770 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -451.668626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.668626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.448990 (E_RNA) where: Base-Base interactions energy: -331.918 where: short stacking energy: -137.290 Base-Backbone interact. energy: 0.659 local terms energy: -128.189554 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -468.386961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.386961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.851475 (E_RNA) where: Base-Base interactions energy: -353.248 where: short stacking energy: -126.119 Base-Backbone interact. energy: -0.393 local terms energy: -118.211020 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 3.465 (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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -444.062113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.062113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.074841 (E_RNA) where: Base-Base interactions energy: -323.403 where: short stacking energy: -124.643 Base-Backbone interact. energy: -0.676 local terms energy: -131.995307 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 12.013 (S_DIST_RNA) chem. 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: -429.767686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.767686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.932691 (E_RNA) where: Base-Base interactions energy: -321.489 where: short stacking energy: -123.764 Base-Backbone interact. energy: 0.374 local terms energy: -120.817741 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 12.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -384.686283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.686283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.400079 (E_RNA) where: Base-Base interactions energy: -271.501 where: short stacking energy: -107.209 Base-Backbone interact. energy: -0.830 local terms energy: -125.068523 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 12.714 (S_DIST_RNA) chem. 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: -523.717892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.717892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.188806 (E_RNA) where: Base-Base interactions energy: -395.189 where: short stacking energy: -146.234 Base-Backbone interact. energy: -0.270 local terms energy: -128.867522 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -492.380132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.380132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.222826 (E_RNA) where: Base-Base interactions energy: -365.263 where: short stacking energy: -139.507 Base-Backbone interact. energy: -0.490 local terms energy: -132.719956 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -527.107646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.107646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.782986 (E_RNA) where: Base-Base interactions energy: -392.803 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.542 local terms energy: -139.438562 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -457.116872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.116872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.101405 (E_RNA) where: Base-Base interactions energy: -337.816 where: short stacking energy: -127.513 Base-Backbone interact. energy: 4.898 local terms energy: -135.183295 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 10.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -420.358650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.358650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.223066 (E_RNA) where: Base-Base interactions energy: -320.525 where: short stacking energy: -124.517 Base-Backbone interact. energy: -0.225 local terms energy: -104.472406 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -441.215666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.215666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.625191 (E_RNA) where: Base-Base interactions energy: -317.703 where: short stacking energy: -124.639 Base-Backbone interact. energy: -0.714 local terms energy: -132.207990 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. 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: -416.630745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.630745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.442900 (E_RNA) where: Base-Base interactions energy: -315.763 where: short stacking energy: -115.027 Base-Backbone interact. energy: 0.630 local terms energy: -115.309814 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 13.812 (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: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -456.182489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.182489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.219195 (E_RNA) where: Base-Base interactions energy: -334.077 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.466 local terms energy: -126.675387 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 5.037 (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: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -420.086778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.086778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.751949 (E_RNA) where: Base-Base interactions energy: -309.732 where: short stacking energy: -121.996 Base-Backbone interact. energy: -0.326 local terms energy: -119.694624 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: 9.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -384.601501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.601501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.577039 (E_RNA) where: Base-Base interactions energy: -271.042 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.206 local terms energy: -124.328196 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 10.976 (S_DIST_RNA) chem. 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: -540.831534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.831534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.952459 (E_RNA) where: Base-Base interactions energy: -405.189 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.240 local terms energy: -135.523525 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -33.246 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: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -554.047298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.447401 (E_RNA) where: Base-Base interactions energy: -403.972 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.229 local terms energy: -150.247028 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -43.396 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: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -490.545965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.545965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.292725 (E_RNA) where: Base-Base interactions energy: -371.289 where: short stacking energy: -138.047 Base-Backbone interact. energy: -0.172 local terms energy: -125.513885 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -440.267052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.267052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.087079 (E_RNA) where: Base-Base interactions energy: -328.580 where: short stacking energy: -125.397 Base-Backbone interact. energy: -0.288 local terms energy: -121.219067 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 9.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -419.471031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.471031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.682802 (E_RNA) where: Base-Base interactions energy: -303.764 where: short stacking energy: -108.713 Base-Backbone interact. energy: 1.967 local terms energy: -123.886111 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 6.212 (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: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -444.190126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.190126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.309879 (E_RNA) where: Base-Base interactions energy: -326.135 where: short stacking energy: -129.566 Base-Backbone interact. energy: -0.668 local terms energy: -130.506941 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 13.120 (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: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -431.134930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.134930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.677825 (E_RNA) where: Base-Base interactions energy: -323.176 where: short stacking energy: -121.479 Base-Backbone interact. energy: -0.756 local terms energy: -115.745700 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 8.543 (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: 11 Temperature: 1.250000 Total energy: -426.684568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.684568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.341261 (E_RNA) where: Base-Base interactions energy: -316.795 where: short stacking energy: -124.915 Base-Backbone interact. energy: -1.122 local terms energy: -118.424413 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 9.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -460.966722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.966722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486459 (E_RNA) where: Base-Base interactions energy: -345.852 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.110 local terms energy: -124.525084 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -380.741020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.741020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.489498 (E_RNA) where: Base-Base interactions energy: -284.786 where: short stacking energy: -103.356 Base-Backbone interact. energy: -0.253 local terms energy: -108.450184 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. 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: -536.299408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.299408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.567305 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.232 local terms energy: -128.063888 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -33.130 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -549.398865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.398865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.645755 (E_RNA) where: Base-Base interactions energy: -402.678 where: short stacking energy: -153.378 Base-Backbone interact. energy: -0.394 local terms energy: -148.573472 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 2.247 (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: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -455.754621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.754621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.983819 (E_RNA) where: Base-Base interactions energy: -321.150 where: short stacking energy: -130.325 Base-Backbone interact. energy: -0.329 local terms energy: -144.504323 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 10.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -477.338018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.338018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.589068 (E_RNA) where: Base-Base interactions energy: -364.122 where: short stacking energy: -133.285 Base-Backbone interact. energy: -0.230 local terms energy: -120.188024 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -466.710278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.710278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.904729 (E_RNA) where: Base-Base interactions energy: -348.843 where: short stacking energy: -137.023 Base-Backbone interact. energy: -0.501 local terms energy: -131.667099 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 14.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -422.057065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.057065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.204034 (E_RNA) where: Base-Base interactions energy: -313.811 where: short stacking energy: -106.860 Base-Backbone interact. energy: 2.249 local terms energy: -116.641390 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 6.147 (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: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -436.512620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.512620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.669441 (E_RNA) where: Base-Base interactions energy: -317.588 where: short stacking energy: -131.571 Base-Backbone interact. energy: -0.358 local terms energy: -133.724251 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 15.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -441.124782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.124782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.669855 (E_RNA) where: Base-Base interactions energy: -323.307 where: short stacking energy: -123.740 Base-Backbone interact. energy: -0.703 local terms energy: -129.937551 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 12.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -442.196847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.196847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.786629 (E_RNA) where: Base-Base interactions energy: -324.843 where: short stacking energy: -122.437 Base-Backbone interact. energy: 1.134 local terms energy: -126.077630 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 7.590 (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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -379.944506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.944506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.341110 (E_RNA) where: Base-Base interactions energy: -293.798 where: short stacking energy: -114.391 Base-Backbone interact. energy: 1.838 local terms energy: -98.381270 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 10.397 (S_DIST_RNA) chem. 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: -539.579443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.579443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.757160 (E_RNA) where: Base-Base interactions energy: -406.752 where: short stacking energy: -155.033 Base-Backbone interact. energy: -0.047 local terms energy: -132.958740 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -31.439 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: 13 Temperature: 0.950000 Total energy: -543.426752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.426752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.580666 (E_RNA) where: Base-Base interactions energy: -395.000 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.306 local terms energy: -150.274598 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -40.921 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: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -460.105052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.105052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.216915 (E_RNA) where: Base-Base interactions energy: -332.334 where: short stacking energy: -126.111 Base-Backbone interact. energy: 0.863 local terms energy: -135.745509 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 7.112 (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: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -479.139198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.139198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.981240 (E_RNA) where: Base-Base interactions energy: -359.202 where: short stacking energy: -133.306 Base-Backbone interact. energy: -0.997 local terms energy: -127.579288 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -465.015661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.015661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.966328 (E_RNA) where: Base-Base interactions energy: -342.919 where: short stacking energy: -134.247 Base-Backbone interact. energy: 2.211 local terms energy: -128.322698 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -454.077689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.077689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.591827 (E_RNA) where: Base-Base interactions energy: -344.214 where: short stacking energy: -138.516 Base-Backbone interact. energy: 2.116 local terms energy: -122.493848 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 10.514 (S_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: 13 Temperature: 1.200000 Total energy: -401.140789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.140789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.932009 (E_RNA) where: Base-Base interactions energy: -299.081 where: short stacking energy: -107.673 Base-Backbone interact. energy: -0.579 local terms energy: -115.272258 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 13.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -457.915885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.915885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.410847 (E_RNA) where: Base-Base interactions energy: -342.635 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.270 local terms energy: -125.506356 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 10.495 (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: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -414.868315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.868315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.133487 (E_RNA) where: Base-Base interactions energy: -327.944 where: short stacking energy: -122.215 Base-Backbone interact. energy: 3.688 local terms energy: -109.877468 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 19.265 (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: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -378.535194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.535194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.199733 (E_RNA) where: Base-Base interactions energy: -288.000 where: short stacking energy: -110.197 Base-Backbone interact. energy: 1.887 local terms energy: -102.362523 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 9.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -547.589385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.589385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.823801 (E_RNA) where: Base-Base interactions energy: -402.549 where: short stacking energy: -149.397 Base-Backbone interact. energy: 0.753 local terms energy: -148.028161 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 2.234 (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: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -542.398790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.398790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.661760 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -144.536 Base-Backbone interact. energy: 0.951 local terms energy: -136.923873 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -36.805 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: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -491.891762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.891762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.311717 (E_RNA) where: Base-Base interactions energy: -375.668 where: short stacking energy: -146.364 Base-Backbone interact. energy: -0.218 local terms energy: -123.425356 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -449.394160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.394160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.185921 (E_RNA) where: Base-Base interactions energy: -325.150 where: short stacking energy: -126.146 Base-Backbone interact. energy: -0.525 local terms energy: -132.511542 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 8.792 (S_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: 14 Temperature: 1.100000 Total energy: -472.241459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.241459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.815220 (E_RNA) where: Base-Base interactions energy: -347.718 where: short stacking energy: -137.839 Base-Backbone interact. energy: 0.048 local terms energy: -131.938336 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -438.682344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.682344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.732756 (E_RNA) where: Base-Base interactions energy: -336.969 where: short stacking energy: -130.936 Base-Backbone interact. energy: -0.356 local terms energy: -111.407259 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 10.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -484.844917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.844917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.992408 (E_RNA) where: Base-Base interactions energy: -351.234 where: short stacking energy: -132.886 Base-Backbone interact. energy: -0.390 local terms energy: -140.368470 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 7.147 (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: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -406.927267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.927267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.912856 (E_RNA) where: Base-Base interactions energy: -296.901 where: short stacking energy: -120.383 Base-Backbone interact. energy: -0.202 local terms energy: -119.810198 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 9.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -411.984993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.984993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.259679 (E_RNA) where: Base-Base interactions energy: -318.119 where: short stacking energy: -114.315 Base-Backbone interact. energy: -1.665 local terms energy: -101.888402 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 9.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -393.513430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.513430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.385728 (E_RNA) where: Base-Base interactions energy: -282.118 where: short stacking energy: -105.933 Base-Backbone interact. energy: -0.513 local terms energy: -122.754797 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 11.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -561.524422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.524422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.927600 (E_RNA) where: Base-Base interactions energy: -409.775 where: short stacking energy: -148.886 Base-Backbone interact. energy: 2.389 local terms energy: -154.541436 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -41.480 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: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -553.249134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.249134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.594580 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.146 local terms energy: -140.837466 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -40.438 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: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -489.982647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.982647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.255127 (E_RNA) where: Base-Base interactions energy: -358.042 where: short stacking energy: -137.748 Base-Backbone interact. energy: 0.808 local terms energy: -138.020945 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 5.272 (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: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -485.901862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.901862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.915299 (E_RNA) where: Base-Base interactions energy: -352.592 where: short stacking energy: -135.232 Base-Backbone interact. energy: -1.049 local terms energy: -140.274337 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -441.213600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.213600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.411143 (E_RNA) where: Base-Base interactions energy: -315.301 where: short stacking energy: -118.913 Base-Backbone interact. energy: 2.563 local terms energy: -138.672783 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 10.198 (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: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -490.798936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.798936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.908017 (E_RNA) where: Base-Base interactions energy: -353.729 where: short stacking energy: -132.252 Base-Backbone interact. energy: 0.696 local terms energy: -140.875193 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 3.109 (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: 15 Temperature: 1.200000 Total energy: -435.974759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.974759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.494068 (E_RNA) where: Base-Base interactions energy: -312.473 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.317 local terms energy: -135.704342 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -29.420 Dist. restrs. and SS energy: 12.519 (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: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -436.200360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.200360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.412978 (E_RNA) where: Base-Base interactions energy: -320.112 where: short stacking energy: -116.625 Base-Backbone interact. energy: 0.353 local terms energy: -123.654195 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 7.213 (S_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: 15 Temperature: 1.300000 Total energy: -391.985403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.985403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.733823 (E_RNA) where: Base-Base interactions energy: -286.689 where: short stacking energy: -109.288 Base-Backbone interact. energy: -0.310 local terms energy: -122.734342 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 17.748 (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: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -405.370926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.370926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.038957 (E_RNA) where: Base-Base interactions energy: -295.203 where: short stacking energy: -107.430 Base-Backbone interact. energy: -0.227 local terms energy: -116.608746 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -555.608696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.608696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.329751 (E_RNA) where: Base-Base interactions energy: -405.695 where: short stacking energy: -144.773 Base-Backbone interact. energy: 2.250 local terms energy: -152.885192 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -45.075 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: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -553.494047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.494047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.739147 (E_RNA) where: Base-Base interactions energy: -405.632 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.192 local terms energy: -147.915049 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -38.031 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: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -487.784921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.784921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.588670 (E_RNA) where: Base-Base interactions energy: -353.430 where: short stacking energy: -137.124 Base-Backbone interact. energy: -0.715 local terms energy: -140.616663 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -480.318810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.318810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.884049 (E_RNA) where: Base-Base interactions energy: -351.433 where: short stacking energy: -131.256 Base-Backbone interact. energy: -0.754 local terms energy: -133.696867 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 5.565 (S_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: 16 Temperature: 1.100000 Total energy: -487.839913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.839913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.727045 (E_RNA) where: Base-Base interactions energy: -365.709 where: short stacking energy: -143.199 Base-Backbone interact. energy: -0.093 local terms energy: -126.925108 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 4.887 (S_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: 16 Temperature: 1.150000 Total energy: -448.334295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.334295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.025835 (E_RNA) where: Base-Base interactions energy: -330.940 where: short stacking energy: -140.038 Base-Backbone interact. energy: 0.060 local terms energy: -132.146565 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 14.692 (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: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -428.795112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.795112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.231007 (E_RNA) where: Base-Base interactions energy: -312.945 where: short stacking energy: -118.145 Base-Backbone interact. energy: -0.968 local terms energy: -122.496864 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -446.149424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.149424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.486568 (E_RNA) where: Base-Base interactions energy: -344.981 where: short stacking energy: -134.469 Base-Backbone interact. energy: -0.267 local terms energy: -111.239208 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 10.337 (S_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: 16 Temperature: 1.300000 Total energy: -370.945398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.945398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.485550 (E_RNA) where: Base-Base interactions energy: -267.790 where: short stacking energy: -114.490 Base-Backbone interact. energy: -0.729 local terms energy: -116.967072 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 14.540 (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: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -420.627899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.627899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.742085 (E_RNA) where: Base-Base interactions energy: -313.306 where: short stacking energy: -113.198 Base-Backbone interact. energy: -0.320 local terms energy: -118.116718 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 11.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -556.806447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.806447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.871990 (E_RNA) where: Base-Base interactions energy: -415.070 where: short stacking energy: -154.298 Base-Backbone interact. energy: -1.277 local terms energy: -140.525019 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -40.737 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -551.811386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.811386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.196313 (E_RNA) where: Base-Base interactions energy: -410.694 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.268 local terms energy: -141.233526 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -40.641 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: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -484.903568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.903568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.259773 (E_RNA) where: Base-Base interactions energy: -344.627 where: short stacking energy: -127.154 Base-Backbone interact. energy: -0.706 local terms energy: -144.926215 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 5.356 (S_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: -505.757220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.757220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.097717 (E_RNA) where: Base-Base interactions energy: -376.238 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.093 local terms energy: -134.766932 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -491.394166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.394166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.288514 (E_RNA) where: Base-Base interactions energy: -366.930 where: short stacking energy: -143.071 Base-Backbone interact. energy: -0.261 local terms energy: -128.097301 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -446.100915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.100915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.104835 (E_RNA) where: Base-Base interactions energy: -320.201 where: short stacking energy: -127.704 Base-Backbone interact. energy: -0.570 local terms energy: -138.332970 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 13.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -457.002213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.002213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.929637 (E_RNA) where: Base-Base interactions energy: -341.986 where: short stacking energy: -130.734 Base-Backbone interact. energy: -0.455 local terms energy: -125.487829 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 10.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -445.508071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.508071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.920075 (E_RNA) where: Base-Base interactions energy: -331.179 where: short stacking energy: -126.484 Base-Backbone interact. energy: -0.077 local terms energy: -124.663591 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 10.412 (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: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -376.980725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.980725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.700706 (E_RNA) where: Base-Base interactions energy: -269.059 where: short stacking energy: -105.006 Base-Backbone interact. energy: -0.673 local terms energy: -122.672153 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 13.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -409.914594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.914594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.106600 (E_RNA) where: Base-Base interactions energy: -312.075 where: short stacking energy: -115.701 Base-Backbone interact. energy: 0.048 local terms energy: -104.079947 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -561.841621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.841621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.164073 (E_RNA) where: Base-Base interactions energy: -413.952 where: short stacking energy: -155.377 Base-Backbone interact. energy: 2.553 local terms energy: -150.764690 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -40.915 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: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -554.251320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.251320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.246940 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.239 local terms energy: -147.395634 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -504.645867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.645867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.014430 (E_RNA) where: Base-Base interactions energy: -369.279 where: short stacking energy: -142.712 Base-Backbone interact. energy: -0.045 local terms energy: -137.689966 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 2.369 (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: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -483.448894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.448894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.530644 (E_RNA) where: Base-Base interactions energy: -348.317 where: short stacking energy: -137.996 Base-Backbone interact. energy: -0.909 local terms energy: -142.304271 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 8.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -488.138262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.138262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.934035 (E_RNA) where: Base-Base interactions energy: -358.463 where: short stacking energy: -139.907 Base-Backbone interact. energy: 6.733 local terms energy: -143.204070 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 6.796 (S_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: -441.023755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.023755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.892152 (E_RNA) where: Base-Base interactions energy: -321.849 where: short stacking energy: -128.530 Base-Backbone interact. energy: 0.171 local terms energy: -130.213344 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 10.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -477.743918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.743918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.914754 (E_RNA) where: Base-Base interactions energy: -359.920 where: short stacking energy: -135.680 Base-Backbone interact. energy: 1.008 local terms energy: -125.003393 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -450.935135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.935135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.067649 (E_RNA) where: Base-Base interactions energy: -341.722 where: short stacking energy: -125.560 Base-Backbone interact. energy: 0.919 local terms energy: -117.264791 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 7.133 (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: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -433.551036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.551036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.396435 (E_RNA) where: Base-Base interactions energy: -321.626 where: short stacking energy: -106.921 Base-Backbone interact. energy: -0.392 local terms energy: -114.378255 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -390.052397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.052397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.540859 (E_RNA) where: Base-Base interactions energy: -285.890 where: short stacking energy: -121.400 Base-Backbone interact. energy: -0.567 local terms energy: -114.084017 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 10.488 (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: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -563.635221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.635221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986775 (E_RNA) where: Base-Base interactions energy: -409.891 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.098 local terms energy: -153.997544 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -40.540 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: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -555.537639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.537639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.353744 (E_RNA) where: Base-Base interactions energy: -411.369 where: short stacking energy: -149.733 Base-Backbone interact. energy: -0.572 local terms energy: -144.659672 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -504.359082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.359082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.609192 (E_RNA) where: Base-Base interactions energy: -364.720 where: short stacking energy: -136.152 Base-Backbone interact. energy: -0.090 local terms energy: -141.799002 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 2.250 (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: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -497.728949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.728949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.211230 (E_RNA) where: Base-Base interactions energy: -372.896 where: short stacking energy: -137.544 Base-Backbone interact. energy: -0.907 local terms energy: -131.408736 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 7.482 (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: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -473.505691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.505691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.589331 (E_RNA) where: Base-Base interactions energy: -344.736 where: short stacking energy: -132.863 Base-Backbone interact. energy: -0.891 local terms energy: -138.309932 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 10.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -497.660380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.660380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.576245 (E_RNA) where: Base-Base interactions energy: -369.801 where: short stacking energy: -141.075 Base-Backbone interact. energy: 0.433 local terms energy: -133.208901 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 4.916 (S_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: 19 Temperature: 1.200000 Total energy: -439.114129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.114129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.891511 (E_RNA) where: Base-Base interactions energy: -323.289 where: short stacking energy: -124.214 Base-Backbone interact. energy: 0.437 local terms energy: -123.039150 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -425.033561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.033561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.642293 (E_RNA) where: Base-Base interactions energy: -312.541 where: short stacking energy: -111.121 Base-Backbone interact. energy: 1.304 local terms energy: -119.405578 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -432.207219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.207219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.287212 (E_RNA) where: Base-Base interactions energy: -313.729 where: short stacking energy: -115.260 Base-Backbone interact. energy: 0.268 local terms energy: -125.826791 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 7.080 (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: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -383.090702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.090702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.987948 (E_RNA) where: Base-Base interactions energy: -286.690 where: short stacking energy: -110.852 Base-Backbone interact. energy: -0.272 local terms energy: -113.025811 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: 16.897 (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: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -557.785432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.785432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.085410 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -152.715 Base-Backbone interact. energy: 0.257 local terms energy: -138.231224 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -561.373583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.373583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.625442 (E_RNA) where: Base-Base interactions energy: -425.022 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.029 local terms energy: -136.574844 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -40.840 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: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -513.583019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.583019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.122284 (E_RNA) where: Base-Base interactions energy: -372.274 where: short stacking energy: -139.319 Base-Backbone interact. energy: -0.486 local terms energy: -145.362485 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 4.539 (S_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: 20 Temperature: 1.050000 Total energy: -501.320451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.320451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.016734 (E_RNA) where: Base-Base interactions energy: -373.964 where: short stacking energy: -141.417 Base-Backbone interact. energy: 0.082 local terms energy: -129.338468 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -495.918720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.918720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.929828 (E_RNA) where: Base-Base interactions energy: -368.189 where: short stacking energy: -135.847 Base-Backbone interact. energy: -0.266 local terms energy: -130.475164 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 3.011 (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: 20 Temperature: 1.150000 Total energy: -481.651691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.651691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.458643 (E_RNA) where: Base-Base interactions energy: -351.464 where: short stacking energy: -123.958 Base-Backbone interact. energy: 0.358 local terms energy: -137.574706 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -520.674273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.674273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.185848 (E_RNA) where: Base-Base interactions energy: -388.589 where: short stacking energy: -142.627 Base-Backbone interact. energy: -0.453 local terms energy: -132.143641 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -42.603 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: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -439.150911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.150911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.933817 (E_RNA) where: Base-Base interactions energy: -327.846 where: short stacking energy: -130.260 Base-Backbone interact. energy: 4.033 local terms energy: -124.121426 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 8.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -448.120789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.120789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.089560 (E_RNA) where: Base-Base interactions energy: -331.654 where: short stacking energy: -116.037 Base-Backbone interact. energy: 0.394 local terms energy: -118.829572 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -418.149800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.149800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.563080 (E_RNA) where: Base-Base interactions energy: -310.406 where: short stacking energy: -121.374 Base-Backbone interact. energy: 0.171 local terms energy: -122.328065 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 14.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -555.381434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.381434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.133979 (E_RNA) where: Base-Base interactions energy: -401.868 where: short stacking energy: -149.758 Base-Backbone interact. energy: -0.549 local terms energy: -153.716660 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -42.909 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: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -559.111324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.111324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.912857 (E_RNA) where: Base-Base interactions energy: -418.829 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.400 local terms energy: -141.683615 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -44.770 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: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -519.509294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.509294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.976402 (E_RNA) where: Base-Base interactions energy: -389.364 where: short stacking energy: -144.771 Base-Backbone interact. energy: -1.308 local terms energy: -134.304577 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 5.467 (S_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: 21 Temperature: 1.050000 Total energy: -503.768326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.768326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.183147 (E_RNA) where: Base-Base interactions energy: -364.646 where: short stacking energy: -134.138 Base-Backbone interact. energy: -0.153 local terms energy: -143.385077 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -496.845890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.845890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.833442 (E_RNA) where: Base-Base interactions energy: -354.290 where: short stacking energy: -129.558 Base-Backbone interact. energy: -0.064 local terms energy: -144.479472 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -527.199618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.199618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.592638 (E_RNA) where: Base-Base interactions energy: -393.164 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.467 local terms energy: -138.962312 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -473.542846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.542846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.775859 (E_RNA) where: Base-Base interactions energy: -364.248 where: short stacking energy: -133.711 Base-Backbone interact. energy: -1.088 local terms energy: -113.440291 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 5.233 (S_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: 21 Temperature: 1.250000 Total energy: -434.960346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.960346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.712340 (E_RNA) where: Base-Base interactions energy: -314.143 where: short stacking energy: -124.636 Base-Backbone interact. energy: -0.064 local terms energy: -124.505116 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. 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: -459.431698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.431698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.340113 (E_RNA) where: Base-Base interactions energy: -344.909 where: short stacking energy: -123.571 Base-Backbone interact. energy: 1.022 local terms energy: -119.453017 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -419.541393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.541393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.644622 (E_RNA) where: Base-Base interactions energy: -317.179 where: short stacking energy: -117.584 Base-Backbone interact. energy: 2.502 local terms energy: -112.967781 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -30.670 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -569.091698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.091698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.173135 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.458 local terms energy: -145.278066 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -44.763 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: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -561.501261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.501261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.836893 (E_RNA) where: Base-Base interactions energy: -420.526 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.648 local terms energy: -143.663243 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 3.336 (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: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -524.435342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.435342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.609913 (E_RNA) where: Base-Base interactions energy: -392.451 where: short stacking energy: -147.170 Base-Backbone interact. energy: 1.269 local terms energy: -137.428053 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -506.729478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.729478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.705842 (E_RNA) where: Base-Base interactions energy: -379.798 where: short stacking energy: -142.297 Base-Backbone interact. energy: -0.824 local terms energy: -130.083752 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -551.110348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.110348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.607215 (E_RNA) where: Base-Base interactions energy: -401.788 where: short stacking energy: -147.885 Base-Backbone interact. energy: -0.915 local terms energy: -148.904837 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -45.081 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: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -484.417008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.417008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.603134 (E_RNA) where: Base-Base interactions energy: -360.444 where: short stacking energy: -136.173 Base-Backbone interact. energy: 1.431 local terms energy: -127.590260 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 2.186 (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: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -474.436575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.436575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.973102 (E_RNA) where: Base-Base interactions energy: -358.589 where: short stacking energy: -140.145 Base-Backbone interact. energy: -0.449 local terms energy: -119.017975 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -425.765150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.765150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.320542 (E_RNA) where: Base-Base interactions energy: -316.651 where: short stacking energy: -115.021 Base-Backbone interact. energy: 0.495 local terms energy: -119.164380 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 9.555 (S_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: 22 Temperature: 1.300000 Total energy: -437.786092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.786092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.295941 (E_RNA) where: Base-Base interactions energy: -330.352 where: short stacking energy: -122.091 Base-Backbone interact. energy: -1.096 local terms energy: -112.847695 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. 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: -446.835607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.835607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.585363 (E_RNA) where: Base-Base interactions energy: -328.526 where: short stacking energy: -127.567 Base-Backbone interact. energy: 1.761 local terms energy: -123.820245 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -577.407716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.407716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.494226 (E_RNA) where: Base-Base interactions energy: -423.387 where: short stacking energy: -159.122 Base-Backbone interact. energy: 1.310 local terms energy: -155.416544 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -43.240 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: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -568.706019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.706019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.855551 (E_RNA) where: Base-Base interactions energy: -426.984 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.564 local terms energy: -144.307330 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 3.150 (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: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -524.505566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.505566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.263252 (E_RNA) where: Base-Base interactions energy: -386.381 where: short stacking energy: -139.472 Base-Backbone interact. energy: -0.414 local terms energy: -140.467762 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 2.758 (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: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -563.796009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.796009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.924339 (E_RNA) where: Base-Base interactions energy: -417.432 where: short stacking energy: -149.290 Base-Backbone interact. energy: 0.151 local terms energy: -146.642778 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -44.535 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: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -496.577935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.577935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.912934 (E_RNA) where: Base-Base interactions energy: -369.618 where: short stacking energy: -139.759 Base-Backbone interact. energy: -0.686 local terms energy: -136.608527 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 10.335 (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: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -495.294586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.294586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.255272 (E_RNA) where: Base-Base interactions energy: -358.533 where: short stacking energy: -141.141 Base-Backbone interact. energy: 0.996 local terms energy: -140.718593 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -458.088632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.088632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.569800 (E_RNA) where: Base-Base interactions energy: -342.277 where: short stacking energy: -129.429 Base-Backbone interact. energy: -1.355 local terms energy: -118.087629 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -443.365685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.365685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.822347 (E_RNA) where: Base-Base interactions energy: -334.773 where: short stacking energy: -117.135 Base-Backbone interact. energy: -0.402 local terms energy: -114.647016 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -435.901493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.901493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.409530 (E_RNA) where: Base-Base interactions energy: -323.044 where: short stacking energy: -117.865 Base-Backbone interact. energy: -0.764 local terms energy: -121.601728 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 9.508 (S_DIST_RNA) chem. 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: -453.046719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.046719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.607118 (E_RNA) where: Base-Base interactions energy: -339.856 where: short stacking energy: -114.650 Base-Backbone interact. energy: -0.426 local terms energy: -116.324852 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -571.715141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.715141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.775859 (E_RNA) where: Base-Base interactions energy: -427.277 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.302 local terms energy: -147.196242 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -562.580386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.580386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.983868 (E_RNA) where: Base-Base interactions energy: -417.763 where: short stacking energy: -152.864 Base-Backbone interact. energy: -0.092 local terms energy: -145.129263 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -42.616 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: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -564.274835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.274835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.441029 (E_RNA) where: Base-Base interactions energy: -417.132 where: short stacking energy: -151.270 Base-Backbone interact. energy: 0.352 local terms energy: -147.661303 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -44.894 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: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -524.590501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.590501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.655986 (E_RNA) where: Base-Base interactions energy: -376.797 where: short stacking energy: -147.613 Base-Backbone interact. energy: -0.251 local terms energy: -150.608136 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -505.094977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.094977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.277878 (E_RNA) where: Base-Base interactions energy: -365.461 where: short stacking energy: -139.480 Base-Backbone interact. energy: -0.641 local terms energy: -149.176108 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 10.183 (S_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: 24 Temperature: 1.150000 Total energy: -502.531234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.531234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.999513 (E_RNA) where: Base-Base interactions energy: -379.538 where: short stacking energy: -144.638 Base-Backbone interact. energy: -0.014 local terms energy: -126.447053 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 3.468 (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: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -449.975329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.975329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.807095 (E_RNA) where: Base-Base interactions energy: -325.913 where: short stacking energy: -121.384 Base-Backbone interact. energy: -0.863 local terms energy: -131.031040 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 7.832 (S_DIST_RNA) chem. 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: -473.115120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.115120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.919053 (E_RNA) where: Base-Base interactions energy: -356.220 where: short stacking energy: -133.085 Base-Backbone interact. energy: -1.401 local terms energy: -123.297975 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 7.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -480.255531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.255531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.950356 (E_RNA) where: Base-Base interactions energy: -367.134 where: short stacking energy: -136.885 Base-Backbone interact. energy: 1.188 local terms energy: -118.004010 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -421.343003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.343003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.263378 (E_RNA) where: Base-Base interactions energy: -312.776 where: short stacking energy: -117.625 Base-Backbone interact. energy: 3.362 local terms energy: -114.850097 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -34.308 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: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -577.665967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.056072 (E_RNA) where: Base-Base interactions energy: -427.525 where: short stacking energy: -170.731 Base-Backbone interact. energy: -1.268 local terms energy: -152.263339 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -47.649 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: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -572.014427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.014427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.276597 (E_RNA) where: Base-Base interactions energy: -414.589 where: short stacking energy: -155.670 Base-Backbone interact. energy: -0.340 local terms energy: -157.348348 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -46.121 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: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -565.278449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.278449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.400262 (E_RNA) where: Base-Base interactions energy: -415.183 where: short stacking energy: -146.038 Base-Backbone interact. energy: -0.148 local terms energy: -150.068850 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -46.650 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: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -520.639804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.639804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.932609 (E_RNA) where: Base-Base interactions energy: -379.396 where: short stacking energy: -143.298 Base-Backbone interact. energy: 0.620 local terms energy: -144.156689 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 2.293 (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: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -500.456358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.456358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.631559 (E_RNA) where: Base-Base interactions energy: -377.752 where: short stacking energy: -140.581 Base-Backbone interact. energy: -0.401 local terms energy: -126.478079 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 4.175 (S_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: 25 Temperature: 1.150000 Total energy: -516.641345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.641345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.793308 (E_RNA) where: Base-Base interactions energy: -378.852 where: short stacking energy: -144.584 Base-Backbone interact. energy: 0.227 local terms energy: -141.168264 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -439.086982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.086982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.304628 (E_RNA) where: Base-Base interactions energy: -323.840 where: short stacking energy: -120.848 Base-Backbone interact. energy: 0.950 local terms energy: -128.414796 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 12.218 (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: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -493.496250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.496250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.125862 (E_RNA) where: Base-Base interactions energy: -368.878 where: short stacking energy: -134.902 Base-Backbone interact. energy: -0.069 local terms energy: -126.179139 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -37.567 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: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -435.798613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.798613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.808560 (E_RNA) where: Base-Base interactions energy: -317.961 where: short stacking energy: -125.223 Base-Backbone interact. energy: -0.891 local terms energy: -123.956054 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -423.296376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.296376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.067249 (E_RNA) where: Base-Base interactions energy: -303.332 where: short stacking energy: -110.960 Base-Backbone interact. energy: -1.243 local terms energy: -123.491610 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -586.321391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.321391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.591834 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.184 local terms energy: -158.928097 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -47.979 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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -576.787640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.787640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.769253 (E_RNA) where: Base-Base interactions energy: -429.895 where: short stacking energy: -163.968 Base-Backbone interact. energy: -1.091 local terms energy: -148.783084 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -564.028169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.028169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.618050 (E_RNA) where: Base-Base interactions energy: -409.582 where: short stacking energy: -146.521 Base-Backbone interact. energy: -0.072 local terms energy: -154.963723 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -46.548 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: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -532.259519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.259519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.923235 (E_RNA) where: Base-Base interactions energy: -398.388 where: short stacking energy: -151.334 Base-Backbone interact. energy: -0.510 local terms energy: -138.025192 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 4.664 (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: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -492.911933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.911933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.611463 (E_RNA) where: Base-Base interactions energy: -365.366 where: short stacking energy: -133.728 Base-Backbone interact. energy: -0.648 local terms energy: -135.597385 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 8.700 (S_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: 26 Temperature: 1.150000 Total energy: -509.046013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.046013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.159495 (E_RNA) where: Base-Base interactions energy: -376.939 where: short stacking energy: -145.138 Base-Backbone interact. energy: -0.632 local terms energy: -133.588260 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 2.113 (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: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -511.204622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.204622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.822114 (E_RNA) where: Base-Base interactions energy: -377.850 where: short stacking energy: -140.972 Base-Backbone interact. energy: -1.206 local terms energy: -133.766792 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -437.528312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.528312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.768505 (E_RNA) where: Base-Base interactions energy: -323.643 where: short stacking energy: -120.659 Base-Backbone interact. energy: -0.812 local terms energy: -119.313579 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -433.561028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.561028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.576842 (E_RNA) where: Base-Base interactions energy: -319.736 where: short stacking energy: -129.976 Base-Backbone interact. energy: -1.156 local terms energy: -116.684657 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -426.650491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.650491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.096812 (E_RNA) where: Base-Base interactions energy: -306.444 where: short stacking energy: -119.620 Base-Backbone interact. energy: -0.863 local terms energy: -127.789725 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 8.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -576.383679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.383679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.853988 (E_RNA) where: Base-Base interactions energy: -430.730 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.124 local terms energy: -145.999917 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -42.583 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: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -570.824857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.824857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.019246 (E_RNA) where: Base-Base interactions energy: -419.606 where: short stacking energy: -156.179 Base-Backbone interact. energy: -0.285 local terms energy: -151.127675 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -45.024 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: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -562.434652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.434652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.324323 (E_RNA) where: Base-Base interactions energy: -416.575 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.359 local terms energy: -148.390192 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 2.890 (S_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: 27 Temperature: 1.050000 Total energy: -555.914405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.914405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.141192 (E_RNA) where: Base-Base interactions energy: -410.509 where: short stacking energy: -155.191 Base-Backbone interact. energy: -1.148 local terms energy: -144.484128 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -44.664 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: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -491.340331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.340331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.583524 (E_RNA) where: Base-Base interactions energy: -358.704 where: short stacking energy: -134.384 Base-Backbone interact. energy: -0.544 local terms energy: -139.335413 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 7.243 (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: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -517.918114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.918114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.125825 (E_RNA) where: Base-Base interactions energy: -402.919 where: short stacking energy: -145.809 Base-Backbone interact. energy: 3.994 local terms energy: -119.200836 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -35.632 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: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -504.256142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.256142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.018618 (E_RNA) where: Base-Base interactions energy: -374.063 where: short stacking energy: -133.283 Base-Backbone interact. energy: 6.264 local terms energy: -138.219548 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -35.883 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: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -437.403872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.403872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.188880 (E_RNA) where: Base-Base interactions energy: -316.736 where: short stacking energy: -114.559 Base-Backbone interact. energy: 0.026 local terms energy: -127.478700 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 6.785 (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: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -453.297706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.297706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.354208 (E_RNA) where: Base-Base interactions energy: -338.181 where: short stacking energy: -130.737 Base-Backbone interact. energy: -1.054 local terms energy: -122.119617 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 8.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -422.362037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.362037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.456980 (E_RNA) where: Base-Base interactions energy: -318.937 where: short stacking energy: -124.473 Base-Backbone interact. energy: -0.483 local terms energy: -115.037293 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 12.095 (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: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -578.638475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.638475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.711441 (E_RNA) where: Base-Base interactions energy: -419.759 where: short stacking energy: -154.381 Base-Backbone interact. energy: 0.014 local terms energy: -158.965795 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -44.418 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: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -571.197616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.197616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.624792 (E_RNA) where: Base-Base interactions energy: -425.838 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.245 local terms energy: -145.542365 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -42.984 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: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -578.518341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.518341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.920547 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.601 local terms energy: -148.994515 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -44.727 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: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -563.057497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.057497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.403691 (E_RNA) where: Base-Base interactions energy: -420.070 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.977 local terms energy: -142.356811 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -43.615 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: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -521.147755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.147755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.331150 (E_RNA) where: Base-Base interactions energy: -385.394 where: short stacking energy: -137.866 Base-Backbone interact. energy: 1.667 local terms energy: -138.603984 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -40.521 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -494.514311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.514311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.631389 (E_RNA) where: Base-Base interactions energy: -380.041 where: short stacking energy: -151.665 Base-Backbone interact. energy: -1.234 local terms energy: -123.356595 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 10.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -513.806827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.806827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.384565 (E_RNA) where: Base-Base interactions energy: -365.774 where: short stacking energy: -134.761 Base-Backbone interact. energy: 0.213 local terms energy: -148.823522 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -37.577 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: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -429.540802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.540802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.341620 (E_RNA) where: Base-Base interactions energy: -308.883 where: short stacking energy: -108.093 Base-Backbone interact. energy: -0.699 local terms energy: -126.760479 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -438.562205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.562205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.156655 (E_RNA) where: Base-Base interactions energy: -334.683 where: short stacking energy: -123.486 Base-Backbone interact. energy: 0.863 local terms energy: -117.336859 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 12.594 (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: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -438.771838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.771838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.956135 (E_RNA) where: Base-Base interactions energy: -332.932 where: short stacking energy: -135.538 Base-Backbone interact. energy: -0.882 local terms energy: -117.142166 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 12.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -591.328683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.328683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.615325 (E_RNA) where: Base-Base interactions energy: -432.181 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.284 local terms energy: -159.150113 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -45.417 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: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -573.872603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.872603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151829 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -161.955 Base-Backbone interact. energy: 1.294 local terms energy: -150.747148 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -44.360 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: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -573.841765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.841765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.280274 (E_RNA) where: Base-Base interactions energy: -418.684 where: short stacking energy: -159.165 Base-Backbone interact. energy: -1.366 local terms energy: -154.229886 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -46.202 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: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -557.013316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.013316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.178258 (E_RNA) where: Base-Base interactions energy: -419.595 where: short stacking energy: -155.005 Base-Backbone interact. energy: -0.954 local terms energy: -136.630050 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -39.637 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: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -526.419232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.419232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.579715 (E_RNA) where: Base-Base interactions energy: -389.853 where: short stacking energy: -138.629 Base-Backbone interact. energy: 1.669 local terms energy: -138.395682 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -38.849 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: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -528.192507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.192507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.578456 (E_RNA) where: Base-Base interactions energy: -399.896 where: short stacking energy: -144.304 Base-Backbone interact. energy: -0.719 local terms energy: -127.963048 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -39.534 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: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -478.646811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.646811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.301126 (E_RNA) where: Base-Base interactions energy: -359.397 where: short stacking energy: -131.852 Base-Backbone interact. energy: -1.688 local terms energy: -121.216259 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -459.176957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.176957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.810702 (E_RNA) where: Base-Base interactions energy: -347.210 where: short stacking energy: -135.748 Base-Backbone interact. energy: -0.573 local terms energy: -120.026863 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 8.634 (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: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -412.348577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.348577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.697546 (E_RNA) where: Base-Base interactions energy: -313.038 where: short stacking energy: -113.271 Base-Backbone interact. energy: 1.119 local terms energy: -109.778705 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 9.349 (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: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -444.408517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.408517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.344188 (E_RNA) where: Base-Base interactions energy: -316.544 where: short stacking energy: -123.214 Base-Backbone interact. energy: -1.671 local terms energy: -137.128994 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 10.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -594.381000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.381000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.565449 (E_RNA) where: Base-Base interactions energy: -435.921 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.124 local terms energy: -158.520386 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -45.074 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: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -577.540021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.540021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638857 (E_RNA) where: Base-Base interactions energy: -422.305 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.141 local terms energy: -155.193270 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -43.340 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: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -577.603246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.603246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.978370 (E_RNA) where: Base-Base interactions energy: -426.801 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.280 local terms energy: -150.897797 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -41.865 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: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -556.197433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.197433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.076121 (E_RNA) where: Base-Base interactions energy: -413.838 where: short stacking energy: -154.119 Base-Backbone interact. energy: -0.942 local terms energy: -142.295818 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -41.957 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: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -528.338825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.338825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.745940 (E_RNA) where: Base-Base interactions energy: -401.890 where: short stacking energy: -143.726 Base-Backbone interact. energy: 2.954 local terms energy: -129.810431 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -40.892 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: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -543.086899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.086899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.410726 (E_RNA) where: Base-Base interactions energy: -396.738 where: short stacking energy: -155.213 Base-Backbone interact. energy: 0.238 local terms energy: -146.910929 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -39.164 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: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -476.682041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.682041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.798082 (E_RNA) where: Base-Base interactions energy: -350.008 where: short stacking energy: -125.516 Base-Backbone interact. energy: -0.765 local terms energy: -133.025142 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 7.116 (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: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -469.696198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.696198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.762243 (E_RNA) where: Base-Base interactions energy: -340.748 where: short stacking energy: -132.551 Base-Backbone interact. energy: -0.822 local terms energy: -142.234896 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 14.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -448.276048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.276048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.801890 (E_RNA) where: Base-Base interactions energy: -327.239 where: short stacking energy: -133.379 Base-Backbone interact. energy: -1.173 local terms energy: -131.389961 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 11.526 (S_DIST_RNA) chem. 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: -397.455005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.455005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.854015 (E_RNA) where: Base-Base interactions energy: -296.275 where: short stacking energy: -102.973 Base-Backbone interact. energy: -0.034 local terms energy: -108.545270 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -593.931740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.931740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.053682 (E_RNA) where: Base-Base interactions energy: -432.873 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.104 local terms energy: -161.075775 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -47.099 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: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -583.314824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.314824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.480155 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.364 local terms energy: -151.037742 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -45.006 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: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -576.551972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.551972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.957018 (E_RNA) where: Base-Base interactions energy: -421.299 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.211 local terms energy: -155.447168 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -44.332 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: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -561.406993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.406993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.633843 (E_RNA) where: Base-Base interactions energy: -423.142 where: short stacking energy: -162.631 Base-Backbone interact. energy: -1.179 local terms energy: -138.313513 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 1.227 (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: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -532.536038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.536038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.714849 (E_RNA) where: Base-Base interactions energy: -398.257 where: short stacking energy: -145.064 Base-Backbone interact. energy: 0.341 local terms energy: -134.798621 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -37.955 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: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -520.707867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.707867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.324052 (E_RNA) where: Base-Base interactions energy: -386.188 where: short stacking energy: -142.613 Base-Backbone interact. energy: 2.616 local terms energy: -139.752984 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -39.506 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: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -489.934280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.934280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.979377 (E_RNA) where: Base-Base interactions energy: -362.939 where: short stacking energy: -129.369 Base-Backbone interact. energy: -1.197 local terms energy: -129.843583 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -448.524155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.524155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.866024 (E_RNA) where: Base-Base interactions energy: -335.028 where: short stacking energy: -129.860 Base-Backbone interact. energy: -0.793 local terms energy: -126.044405 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 13.342 (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: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -460.866593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.866593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.671359 (E_RNA) where: Base-Base interactions energy: -346.111 where: short stacking energy: -136.258 Base-Backbone interact. energy: -0.403 local terms energy: -126.004290 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 9.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -396.055477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.055477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.821875 (E_RNA) where: Base-Base interactions energy: -294.985 where: short stacking energy: -114.704 Base-Backbone interact. energy: -0.561 local terms energy: -108.275826 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 7.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -594.853628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.853628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083502 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.919 local terms energy: -158.280005 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -47.198 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: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -578.592626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.592626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.812284 (E_RNA) where: Base-Base interactions energy: -419.875 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.006 local terms energy: -158.931124 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -46.200 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: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -581.372026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.372026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.528037 (E_RNA) where: Base-Base interactions energy: -432.360 where: short stacking energy: -158.145 Base-Backbone interact. energy: -1.603 local terms energy: -147.565382 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -44.795 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: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -562.491064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.491064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.755370 (E_RNA) where: Base-Base interactions energy: -415.275 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.193 local terms energy: -147.287364 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -43.942 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: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -538.593566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.593566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.874574 (E_RNA) where: Base-Base interactions energy: -413.149 where: short stacking energy: -154.551 Base-Backbone interact. energy: 3.254 local terms energy: -128.980390 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -38.836 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: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -525.891769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.891769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.093885 (E_RNA) where: Base-Base interactions energy: -385.504 where: short stacking energy: -148.171 Base-Backbone interact. energy: 2.409 local terms energy: -143.998482 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -40.342 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: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -486.627589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.627589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.211377 (E_RNA) where: Base-Base interactions energy: -374.089 where: short stacking energy: -139.491 Base-Backbone interact. energy: 2.404 local terms energy: -117.526772 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 2.584 (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: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -441.569351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.569351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.237533 (E_RNA) where: Base-Base interactions energy: -329.128 where: short stacking energy: -131.404 Base-Backbone interact. energy: -0.357 local terms energy: -124.752786 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 12.668 (S_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: 32 Temperature: 1.300000 Total energy: -455.859265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.859265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.988613 (E_RNA) where: Base-Base interactions energy: -350.308 where: short stacking energy: -134.588 Base-Backbone interact. energy: 1.508 local terms energy: -115.188209 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 8.129 (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: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -391.992853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.992853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.320070 (E_RNA) where: Base-Base interactions energy: -289.849 where: short stacking energy: -100.704 Base-Backbone interact. energy: -2.022 local terms energy: -111.647289 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 11.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -583.819209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.819209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.881966 (E_RNA) where: Base-Base interactions energy: -427.723 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.467 local terms energy: -155.755029 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -587.691734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.691734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.902452 (E_RNA) where: Base-Base interactions energy: -435.605 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.006 local terms energy: -152.291342 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -48.236 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: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -577.312908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.312908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.813087 (E_RNA) where: Base-Base interactions energy: -422.527 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.289 local terms energy: -154.996796 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -44.388 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -555.878422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.878422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.109196 (E_RNA) where: Base-Base interactions energy: -412.450 where: short stacking energy: -155.709 Base-Backbone interact. energy: -0.070 local terms energy: -143.589335 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -42.787 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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -543.989315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.989315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.558483 (E_RNA) where: Base-Base interactions energy: -403.165 where: short stacking energy: -154.589 Base-Backbone interact. energy: -0.065 local terms energy: -141.327991 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -39.428 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: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -507.712571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.712571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.783851 (E_RNA) where: Base-Base interactions energy: -373.066 where: short stacking energy: -134.863 Base-Backbone interact. energy: 0.226 local terms energy: -137.943796 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 3.071 (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: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -463.462870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.462870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.180227 (E_RNA) where: Base-Base interactions energy: -352.562 where: short stacking energy: -129.793 Base-Backbone interact. energy: -0.458 local terms energy: -117.161104 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -469.976227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.976227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.767317 (E_RNA) where: Base-Base interactions energy: -342.855 where: short stacking energy: -132.826 Base-Backbone interact. energy: -0.571 local terms energy: -138.341495 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 11.791 (S_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: 33 Temperature: 1.300000 Total energy: -441.741292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.741292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.329279 (E_RNA) where: Base-Base interactions energy: -324.026 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.195 local terms energy: -124.108008 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -393.339060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.339060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.623511 (E_RNA) where: Base-Base interactions energy: -285.406 where: short stacking energy: -101.458 Base-Backbone interact. energy: -0.512 local terms energy: -119.705663 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 12.284 (S_DIST_RNA) chem. 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: -591.285675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.285675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.656880 (E_RNA) where: Base-Base interactions energy: -434.656 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.001 local terms energy: -156.999739 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -43.131 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: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -583.026187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.026187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.301526 (E_RNA) where: Base-Base interactions energy: -422.000 where: short stacking energy: -159.156 Base-Backbone interact. energy: 0.378 local terms energy: -161.695791 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -584.755315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.755315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.186728 (E_RNA) where: Base-Base interactions energy: -432.589 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.007 local terms energy: -152.590939 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -46.205 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: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -566.601038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.601038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.716407 (E_RNA) where: Base-Base interactions energy: -424.996 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.553 local terms energy: -141.166860 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -42.979 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: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -523.217397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.217397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.016121 (E_RNA) where: Base-Base interactions energy: -376.776 where: short stacking energy: -134.137 Base-Backbone interact. energy: -0.409 local terms energy: -148.831063 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -531.571925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.571925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.306048 (E_RNA) where: Base-Base interactions energy: -401.781 where: short stacking energy: -149.713 Base-Backbone interact. energy: -0.385 local terms energy: -130.139710 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -39.128 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: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -489.460387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.460387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.909668 (E_RNA) where: Base-Base interactions energy: -357.462 where: short stacking energy: -138.243 Base-Backbone interact. energy: -0.819 local terms energy: -137.629176 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 6.449 (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: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -467.409533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.409533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.102179 (E_RNA) where: Base-Base interactions energy: -340.902 where: short stacking energy: -125.760 Base-Backbone interact. energy: 1.724 local terms energy: -133.923779 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 5.693 (S_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: 34 Temperature: 1.300000 Total energy: -466.813355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.813355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.462715 (E_RNA) where: Base-Base interactions energy: -346.904 where: short stacking energy: -132.260 Base-Backbone interact. energy: -0.148 local terms energy: -126.411148 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -392.114128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.114128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.794640 (E_RNA) where: Base-Base interactions energy: -290.566 where: short stacking energy: -100.776 Base-Backbone interact. energy: 3.433 local terms energy: -114.662104 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 9.681 (S_DIST_RNA) chem. 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: -605.580132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.580132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.802142 (E_RNA) where: Base-Base interactions energy: -443.157 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.716 local terms energy: -161.929601 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -49.416 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: 35 Temperature: 0.950000 Total energy: -587.178649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.178649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.317182 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.611 local terms energy: -160.167695 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -45.017 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: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -595.920992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.920992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.197863 (E_RNA) where: Base-Base interactions energy: -435.349 where: short stacking energy: -167.971 Base-Backbone interact. energy: 0.546 local terms energy: -161.394368 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -46.594 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: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -579.191013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.191013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.406604 (E_RNA) where: Base-Base interactions energy: -423.185 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.448 local terms energy: -155.773586 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -45.043 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: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -537.819140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.819140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.027134 (E_RNA) where: Base-Base interactions energy: -393.931 where: short stacking energy: -150.681 Base-Backbone interact. energy: -0.386 local terms energy: -144.710526 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 1.208 (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: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -516.238036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.238036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.833795 (E_RNA) where: Base-Base interactions energy: -368.838 where: short stacking energy: -136.547 Base-Backbone interact. energy: 0.773 local terms energy: -151.060932 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -472.362329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.362329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.480057 (E_RNA) where: Base-Base interactions energy: -348.016 where: short stacking energy: -124.294 Base-Backbone interact. energy: -0.847 local terms energy: -131.617125 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 8.118 (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: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -475.577758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.577758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.180552 (E_RNA) where: Base-Base interactions energy: -352.691 where: short stacking energy: -131.646 Base-Backbone interact. energy: -1.852 local terms energy: -126.638142 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 5.603 (S_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: 35 Temperature: 1.300000 Total energy: -472.997621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.997621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.911054 (E_RNA) where: Base-Base interactions energy: -356.232 where: short stacking energy: -132.965 Base-Backbone interact. energy: 1.052 local terms energy: -122.730951 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -398.469262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.469262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.382112 (E_RNA) where: Base-Base interactions energy: -282.030 where: short stacking energy: -105.839 Base-Backbone interact. energy: -0.290 local terms energy: -123.062553 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. 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: -607.859193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.859193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.396435 (E_RNA) where: Base-Base interactions energy: -441.235 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.010 local terms energy: -167.152114 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -49.524 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: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -589.200485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.200485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.505717 (E_RNA) where: Base-Base interactions energy: -428.668 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.214 local terms energy: -160.624005 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -46.469 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: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -577.637070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.637070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.277190 (E_RNA) where: Base-Base interactions energy: -416.468 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.349 local terms energy: -161.459958 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -45.515 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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -572.135523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.135523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.441340 (E_RNA) where: Base-Base interactions energy: -422.799 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.014 local terms energy: -149.628793 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -48.233 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: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -537.220062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.220062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.720282 (E_RNA) where: Base-Base interactions energy: -396.139 where: short stacking energy: -147.190 Base-Backbone interact. energy: -0.334 local terms energy: -141.247172 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -39.522 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: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -506.740977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.740977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.258715 (E_RNA) where: Base-Base interactions energy: -374.716 where: short stacking energy: -140.825 Base-Backbone interact. energy: 1.473 local terms energy: -135.015752 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -35.030 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: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -465.492586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.492586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.350705 (E_RNA) where: Base-Base interactions energy: -359.435 where: short stacking energy: -134.524 Base-Backbone interact. energy: 0.891 local terms energy: -114.806735 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 7.858 (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: 36 Temperature: 1.250000 Total energy: -491.597363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.597363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.865581 (E_RNA) where: Base-Base interactions energy: -369.158 where: short stacking energy: -144.210 Base-Backbone interact. energy: -0.266 local terms energy: -126.442222 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 4.268 (S_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: 36 Temperature: 1.300000 Total energy: -458.832289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.832289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.898546 (E_RNA) where: Base-Base interactions energy: -333.889 where: short stacking energy: -126.731 Base-Backbone interact. energy: -1.498 local terms energy: -128.511232 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -401.028170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.028170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.787139 (E_RNA) where: Base-Base interactions energy: -303.840 where: short stacking energy: -107.252 Base-Backbone interact. energy: -0.322 local terms energy: -102.624925 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 5.759 (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: 37 Temperature: 0.900000 Total energy: -605.507693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.507693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.606114 (E_RNA) where: Base-Base interactions energy: -442.700 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.012 local terms energy: -162.893930 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -46.835 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: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -581.048820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.048820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.445225 (E_RNA) where: Base-Base interactions energy: -430.138 where: short stacking energy: -161.978 Base-Backbone interact. energy: 0.203 local terms energy: -151.510720 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -44.329 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: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -585.656095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.656095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.193902 (E_RNA) where: Base-Base interactions energy: -426.388 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.302 local terms energy: -159.879428 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -582.040527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.040527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.285324 (E_RNA) where: Base-Base interactions energy: -432.291 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.001 local terms energy: -149.992708 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -48.877 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: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -520.067452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.067452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.718264 (E_RNA) where: Base-Base interactions energy: -390.966 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.334 local terms energy: -133.418663 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -499.562561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.562561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.098080 (E_RNA) where: Base-Base interactions energy: -362.009 where: short stacking energy: -133.132 Base-Backbone interact. energy: -0.134 local terms energy: -138.955140 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 1.536 (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: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -463.951625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.951625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.373772 (E_RNA) where: Base-Base interactions energy: -336.505 where: short stacking energy: -120.950 Base-Backbone interact. energy: -1.498 local terms energy: -129.370623 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -470.710943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.710943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.469169 (E_RNA) where: Base-Base interactions energy: -355.392 where: short stacking energy: -132.421 Base-Backbone interact. energy: 0.515 local terms energy: -120.591753 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 4.758 (S_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: 37 Temperature: 1.300000 Total energy: -412.092919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.092919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.850395 (E_RNA) where: Base-Base interactions energy: -299.063 where: short stacking energy: -109.856 Base-Backbone interact. energy: -0.002 local terms energy: -121.785956 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 8.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -385.871874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.871874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.675252 (E_RNA) where: Base-Base interactions energy: -288.972 where: short stacking energy: -95.354 Base-Backbone interact. energy: -0.074 local terms energy: -102.629402 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -585.970825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.970825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.166036 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -160.481 Base-Backbone interact. energy: -0.232 local terms energy: -160.382112 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -47.481 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: 38 Temperature: 0.950000 Total energy: -600.340883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.340883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.530439 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.301 local terms energy: -162.544367 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.977 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: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -597.857066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.857066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.067631 (E_RNA) where: Base-Base interactions energy: -446.812 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.001 local terms energy: -151.293861 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -578.098086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.098086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.198783 (E_RNA) where: Base-Base interactions energy: -428.317 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.608 local terms energy: -149.273670 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -46.736 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: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -525.340682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.340682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.667686 (E_RNA) where: Base-Base interactions energy: -386.775 where: short stacking energy: -141.185 Base-Backbone interact. energy: 2.924 local terms energy: -141.817471 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -38.313 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: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -512.864046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.864046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.194063 (E_RNA) where: Base-Base interactions energy: -375.897 where: short stacking energy: -129.466 Base-Backbone interact. energy: -0.020 local terms energy: -137.277354 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -36.759 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: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -507.497924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.497924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.638504 (E_RNA) where: Base-Base interactions energy: -369.898 where: short stacking energy: -139.651 Base-Backbone interact. energy: -0.207 local terms energy: -141.534040 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 4.141 (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: 38 Temperature: 1.250000 Total energy: -454.091211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.091211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.842269 (E_RNA) where: Base-Base interactions energy: -334.521 where: short stacking energy: -125.385 Base-Backbone interact. energy: -0.789 local terms energy: -127.531490 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 8.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -395.362669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.362669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.197237 (E_RNA) where: Base-Base interactions energy: -284.371 where: short stacking energy: -105.670 Base-Backbone interact. energy: -0.245 local terms energy: -122.580926 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 11.835 (S_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: 38 Temperature: 1.350000 Total energy: -418.143445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.143445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.470358 (E_RNA) where: Base-Base interactions energy: -310.068 where: short stacking energy: -111.691 Base-Backbone interact. energy: -0.893 local terms energy: -117.509132 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 10.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -591.267743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.267743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.369642 (E_RNA) where: Base-Base interactions energy: -429.668 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.634 local terms energy: -161.068140 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -47.402 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: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -585.591281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.591281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.820839 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.003 local terms energy: -161.332418 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -47.533 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: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -597.429586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.429586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.518732 (E_RNA) where: Base-Base interactions energy: -443.514 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.003 local terms energy: -154.001913 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -50.415 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: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -566.445952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.445952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.973685 (E_RNA) where: Base-Base interactions energy: -410.214 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.451 local terms energy: -156.750723 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -523.847915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.847915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.478430 (E_RNA) where: Base-Base interactions energy: -395.857 where: short stacking energy: -142.475 Base-Backbone interact. energy: 3.191 local terms energy: -131.811809 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -37.065 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: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -501.584957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.584957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.361899 (E_RNA) where: Base-Base interactions energy: -374.485 where: short stacking energy: -138.165 Base-Backbone interact. energy: -0.101 local terms energy: -129.775463 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -480.864171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.864171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.257107 (E_RNA) where: Base-Base interactions energy: -350.067 where: short stacking energy: -131.466 Base-Backbone interact. energy: 0.647 local terms energy: -142.837381 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 11.393 (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: 39 Temperature: 1.250000 Total energy: -393.218315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.218315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.361837 (E_RNA) where: Base-Base interactions energy: -288.595 where: short stacking energy: -103.691 Base-Backbone interact. energy: 1.544 local terms energy: -115.310953 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 9.144 (S_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: 39 Temperature: 1.300000 Total energy: -443.726745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.726745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.753265 (E_RNA) where: Base-Base interactions energy: -331.083 where: short stacking energy: -126.088 Base-Backbone interact. energy: -0.861 local terms energy: -119.808602 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 8.027 (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: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -458.994793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.994793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.748182 (E_RNA) where: Base-Base interactions energy: -350.848 where: short stacking energy: -134.894 Base-Backbone interact. energy: 0.497 local terms energy: -115.396603 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -10.052 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -588.716555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.716555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.478082 (E_RNA) where: Base-Base interactions energy: -429.899 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.041 local terms energy: -159.537884 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -46.952 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: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -591.130561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.130561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.689555 (E_RNA) where: Base-Base interactions energy: -437.447 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.018 local terms energy: -154.223777 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -46.635 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: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -596.994480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.994480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.086205 (E_RNA) where: Base-Base interactions energy: -442.258 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.002 local terms energy: -154.826010 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -49.856 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: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -579.931695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.931695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.179325 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.312 local terms energy: -157.244430 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -46.662 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: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -535.866399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.866399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.183670 (E_RNA) where: Base-Base interactions energy: -401.634 where: short stacking energy: -152.008 Base-Backbone interact. energy: -0.145 local terms energy: -134.405016 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -38.241 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: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -500.406620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.406620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.740189 (E_RNA) where: Base-Base interactions energy: -384.808 where: short stacking energy: -145.239 Base-Backbone interact. energy: 3.985 local terms energy: -121.917105 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -32.939 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: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -487.390152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.390152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.989397 (E_RNA) where: Base-Base interactions energy: -363.028 where: short stacking energy: -140.712 Base-Backbone interact. energy: 0.571 local terms energy: -132.532335 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -399.559877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.559877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.487894 (E_RNA) where: Base-Base interactions energy: -293.362 where: short stacking energy: -115.982 Base-Backbone interact. energy: 1.281 local terms energy: -113.406997 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 5.928 (S_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: 40 Temperature: 1.300000 Total energy: -474.132177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.132177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.628693 (E_RNA) where: Base-Base interactions energy: -350.068 where: short stacking energy: -136.500 Base-Backbone interact. energy: -1.046 local terms energy: -127.514963 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -443.999761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.999761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.479156 (E_RNA) where: Base-Base interactions energy: -325.851 where: short stacking energy: -113.221 Base-Backbone interact. energy: -0.946 local terms energy: -122.682034 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -600.675356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.675356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.760847 (E_RNA) where: Base-Base interactions energy: -436.438 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.003 local terms energy: -164.319278 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -46.285 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: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -609.004735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.004735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.275768 (E_RNA) where: Base-Base interactions energy: -447.649 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.280 local terms energy: -161.347099 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -49.087 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: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -586.953106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.953106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.176959 (E_RNA) where: Base-Base interactions energy: -427.198 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.004 local terms energy: -159.974797 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -47.769 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: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -576.819783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.819783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.080039 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.358 local terms energy: -157.049181 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -539.153295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.153295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.683801 (E_RNA) where: Base-Base interactions energy: -394.534 where: short stacking energy: -140.867 Base-Backbone interact. energy: 0.700 local terms energy: -145.850009 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -35.252 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: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -506.182153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.182153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.679370 (E_RNA) where: Base-Base interactions energy: -369.307 where: short stacking energy: -138.038 Base-Backbone interact. energy: -0.178 local terms energy: -139.193957 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 2.497 (S_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: 41 Temperature: 1.200000 Total energy: -497.759688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.759688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.863563 (E_RNA) where: Base-Base interactions energy: -358.022 where: short stacking energy: -132.532 Base-Backbone interact. energy: 0.124 local terms energy: -141.965324 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 2.104 (S_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: 41 Temperature: 1.250000 Total energy: -500.903847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.903847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.426856 (E_RNA) where: Base-Base interactions energy: -372.956 where: short stacking energy: -144.099 Base-Backbone interact. energy: 1.371 local terms energy: -131.841431 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 2.523 (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: 41 Temperature: 1.300000 Total energy: -394.380503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.380503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.617363 (E_RNA) where: Base-Base interactions energy: -282.152 where: short stacking energy: -98.597 Base-Backbone interact. energy: 1.632 local terms energy: -121.097147 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -443.282405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.282405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.241543 (E_RNA) where: Base-Base interactions energy: -315.108 where: short stacking energy: -116.551 Base-Backbone interact. energy: -1.041 local terms energy: -134.092533 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -618.743468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.743468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.307775 (E_RNA) where: Base-Base interactions energy: -448.199 where: short stacking energy: -174.953 Base-Backbone interact. energy: -0.000 local terms energy: -171.108194 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -52.067 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: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -583.723686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.723686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.984489 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.156 local terms energy: -151.784130 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -590.953683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.953683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.063130 (E_RNA) where: Base-Base interactions energy: -434.311 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.608 local terms energy: -156.143275 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.065 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: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -568.736841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.736841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.184227 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.267 local terms energy: -141.436933 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -46.989 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: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -505.258951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.258951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.100877 (E_RNA) where: Base-Base interactions energy: -373.381 where: short stacking energy: -138.772 Base-Backbone interact. energy: 0.908 local terms energy: -136.627725 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 3.842 (S_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: 42 Temperature: 1.150000 Total energy: -517.882026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.882026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.546420 (E_RNA) where: Base-Base interactions energy: -387.919 where: short stacking energy: -145.252 Base-Backbone interact. energy: -0.129 local terms energy: -130.498427 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -39.669 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: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -495.552630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.552630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.300547 (E_RNA) where: Base-Base interactions energy: -374.859 where: short stacking energy: -135.255 Base-Backbone interact. energy: -0.825 local terms energy: -121.616607 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 1.748 (S_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: 42 Temperature: 1.250000 Total energy: -501.781625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.781625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.879512 (E_RNA) where: Base-Base interactions energy: -371.803 where: short stacking energy: -137.042 Base-Backbone interact. energy: -0.101 local terms energy: -132.093367 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -455.611884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.611884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.415509 (E_RNA) where: Base-Base interactions energy: -330.319 where: short stacking energy: -120.365 Base-Backbone interact. energy: -1.102 local terms energy: -132.994762 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 8.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -388.175606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.175606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.550440 (E_RNA) where: Base-Base interactions energy: -292.568 where: short stacking energy: -110.793 Base-Backbone interact. energy: 1.583 local terms energy: -103.565524 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 6.375 (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: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -615.731628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.731628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.755527 (E_RNA) where: Base-Base interactions energy: -451.582 where: short stacking energy: -177.579 Base-Backbone interact. energy: -0.001 local terms energy: -164.256597 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -596.076112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.076112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.123254 (E_RNA) where: Base-Base interactions energy: -439.856 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.944 local terms energy: -156.359561 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -586.584036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.584036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.771647 (E_RNA) where: Base-Base interactions energy: -437.225 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.042 local terms energy: -149.505089 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -48.391 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: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -571.319915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.319915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.933740 (E_RNA) where: Base-Base interactions energy: -420.497 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.488 local terms energy: -151.405184 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -504.905157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.905157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.816141 (E_RNA) where: Base-Base interactions energy: -369.403 where: short stacking energy: -133.835 Base-Backbone interact. energy: -0.960 local terms energy: -140.453221 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -514.310897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.310897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.436322 (E_RNA) where: Base-Base interactions energy: -376.255 where: short stacking energy: -138.549 Base-Backbone interact. energy: -1.474 local terms energy: -137.707639 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -40.753 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: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -510.544928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.544928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.019909 (E_RNA) where: Base-Base interactions energy: -380.221 where: short stacking energy: -134.856 Base-Backbone interact. energy: 0.371 local terms energy: -131.169629 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -38.563 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: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -491.341961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.341961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.159068 (E_RNA) where: Base-Base interactions energy: -371.014 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.504 local terms energy: -123.641500 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 3.817 (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: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -444.419173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.419173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.993897 (E_RNA) where: Base-Base interactions energy: -335.677 where: short stacking energy: -120.948 Base-Backbone interact. energy: -0.548 local terms energy: -115.769006 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -397.643350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.643350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.947549 (E_RNA) where: Base-Base interactions energy: -297.023 where: short stacking energy: -109.097 Base-Backbone interact. energy: -0.250 local terms energy: -110.674355 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 10.304 (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: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -603.614774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.614774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.015054 (E_RNA) where: Base-Base interactions energy: -441.062 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.003 local terms energy: -162.950021 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -49.481 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: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -599.733050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.733050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.820226 (E_RNA) where: Base-Base interactions energy: -440.437 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.001 local terms energy: -159.382639 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -50.866 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: 44 Temperature: 1.000000 Total energy: -585.826618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.826618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.971003 (E_RNA) where: Base-Base interactions energy: -433.644 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.002 local terms energy: -152.324678 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -45.500 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: 44 Temperature: 1.050000 Total energy: -574.556227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.556227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.676470 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.802 local terms energy: -152.587711 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -517.267476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.267476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.881182 (E_RNA) where: Base-Base interactions energy: -384.857 where: short stacking energy: -137.675 Base-Backbone interact. energy: -1.235 local terms energy: -136.788614 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -499.835978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.835978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.985176 (E_RNA) where: Base-Base interactions energy: -373.247 where: short stacking energy: -142.323 Base-Backbone interact. energy: -0.992 local terms energy: -131.746859 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 6.149 (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: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -523.080164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.080164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.792558 (E_RNA) where: Base-Base interactions energy: -395.369 where: short stacking energy: -148.188 Base-Backbone interact. energy: 1.405 local terms energy: -129.828204 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -37.416 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: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -501.675717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.675717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.129366 (E_RNA) where: Base-Base interactions energy: -388.225 where: short stacking energy: -142.710 Base-Backbone interact. energy: -0.842 local terms energy: -116.062885 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 3.454 (S_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: 44 Temperature: 1.300000 Total energy: -453.614848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.614848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.849777 (E_RNA) where: Base-Base interactions energy: -338.433 where: short stacking energy: -121.255 Base-Backbone interact. energy: -1.061 local terms energy: -123.355794 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 9.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -364.273314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.273314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.329137 (E_RNA) where: Base-Base interactions energy: -272.019 where: short stacking energy: -99.916 Base-Backbone interact. energy: 0.711 local terms energy: -106.021833 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 13.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -610.334874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.334874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.544639 (E_RNA) where: Base-Base interactions energy: -448.988 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.001 local terms energy: -161.826142 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -594.710923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.710923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.022739 (E_RNA) where: Base-Base interactions energy: -438.929 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.239 local terms energy: -155.855235 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -49.165 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: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -578.378703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.378703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.938081 (E_RNA) where: Base-Base interactions energy: -429.381 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.003 local terms energy: -149.724986 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -570.023564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.023564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.096380 (E_RNA) where: Base-Base interactions energy: -420.292 where: short stacking energy: -155.523 Base-Backbone interact. energy: 0.752 local terms energy: -150.695514 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -522.103199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.103199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.252869 (E_RNA) where: Base-Base interactions energy: -385.422 where: short stacking energy: -147.095 Base-Backbone interact. energy: -0.994 local terms energy: -138.837288 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 3.150 (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: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -533.197036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.197036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.218740 (E_RNA) where: Base-Base interactions energy: -402.349 where: short stacking energy: -148.577 Base-Backbone interact. energy: -0.813 local terms energy: -130.057192 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -41.784 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: 45 Temperature: 1.200000 Total energy: -493.135733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.135733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.070550 (E_RNA) where: Base-Base interactions energy: -361.716 where: short stacking energy: -136.748 Base-Backbone interact. energy: -0.580 local terms energy: -138.773919 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 7.935 (S_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: 45 Temperature: 1.250000 Total energy: -494.310701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.310701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.295813 (E_RNA) where: Base-Base interactions energy: -378.256 where: short stacking energy: -139.734 Base-Backbone interact. energy: -0.445 local terms energy: -116.594393 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.985 (S_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: 45 Temperature: 1.300000 Total energy: -437.908476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.908476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.194462 (E_RNA) where: Base-Base interactions energy: -324.911 where: short stacking energy: -121.928 Base-Backbone interact. energy: -1.191 local terms energy: -121.091705 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 9.286 (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: 45 Temperature: 1.350000 Total energy: -374.648569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.648569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.488978 (E_RNA) where: Base-Base interactions energy: -284.982 where: short stacking energy: -110.774 Base-Backbone interact. energy: -0.454 local terms energy: -108.053104 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 18.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -610.330518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.330518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.387702 (E_RNA) where: Base-Base interactions energy: -453.838 where: short stacking energy: -174.449 Base-Backbone interact. energy: -0.001 local terms energy: -156.549201 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -52.849 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: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -604.031344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.031344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.185429 (E_RNA) where: Base-Base interactions energy: -446.776 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.006 local terms energy: -157.403195 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -49.327 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: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -578.928972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.928972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.079668 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.939 local terms energy: -155.985110 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -46.492 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: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -575.995063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.113500 (E_RNA) where: Base-Base interactions energy: -426.688 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.002 local terms energy: -150.134783 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -536.416105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.416105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.912111 (E_RNA) where: Base-Base interactions energy: -394.244 where: short stacking energy: -145.814 Base-Backbone interact. energy: 0.624 local terms energy: -144.292476 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 1.496 (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: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -522.176206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.176206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.667014 (E_RNA) where: Base-Base interactions energy: -379.072 where: short stacking energy: -139.664 Base-Backbone interact. energy: -0.433 local terms energy: -143.161822 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -40.855 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: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -530.709060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.709060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.203979 (E_RNA) where: Base-Base interactions energy: -399.575 where: short stacking energy: -147.006 Base-Backbone interact. energy: -1.228 local terms energy: -130.400698 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -41.200 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: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -478.122669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.122669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.253779 (E_RNA) where: Base-Base interactions energy: -347.127 where: short stacking energy: -128.987 Base-Backbone interact. energy: -0.852 local terms energy: -133.274468 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. 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: -380.895200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.895200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.003825 (E_RNA) where: Base-Base interactions energy: -268.162 where: short stacking energy: -109.313 Base-Backbone interact. energy: -0.607 local terms energy: -124.234868 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 12.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -438.875254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.875254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.453620 (E_RNA) where: Base-Base interactions energy: -323.366 where: short stacking energy: -121.256 Base-Backbone interact. energy: -0.506 local terms energy: -118.582098 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -4.114 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -609.590453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.590453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.944096 (E_RNA) where: Base-Base interactions energy: -439.658 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.420 local terms energy: -169.866256 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.553 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: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -583.000596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.000596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.328760 (E_RNA) where: Base-Base interactions energy: -421.381 where: short stacking energy: -160.773 Base-Backbone interact. energy: -1.356 local terms energy: -161.627257 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -586.068590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.068590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.164667 (E_RNA) where: Base-Base interactions energy: -429.992 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.016 local terms energy: -156.156828 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -49.265 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: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -541.578627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.578627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.091615 (E_RNA) where: Base-Base interactions energy: -410.408 where: short stacking energy: -156.090 Base-Backbone interact. energy: 0.998 local terms energy: -132.681028 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -38.723 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: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -577.290007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.290007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.730425 (E_RNA) where: Base-Base interactions energy: -425.576 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.207 local terms energy: -154.150215 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -515.495022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.495022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.647682 (E_RNA) where: Base-Base interactions energy: -377.427 where: short stacking energy: -149.026 Base-Backbone interact. energy: -0.273 local terms energy: -143.948338 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 6.153 (S_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: 47 Temperature: 1.200000 Total energy: -518.753084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.753084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.963073 (E_RNA) where: Base-Base interactions energy: -394.626 where: short stacking energy: -139.932 Base-Backbone interact. energy: 2.007 local terms energy: -126.343559 where: bonds (distance) C4'-P energy: -11.339 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -37.536 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: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -469.102975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.102975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.563040 (E_RNA) where: Base-Base interactions energy: -336.263 where: short stacking energy: -129.714 Base-Backbone interact. energy: -0.396 local terms energy: -142.904636 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 10.460 (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: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -377.335304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.335304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.673681 (E_RNA) where: Base-Base interactions energy: -279.498 where: short stacking energy: -107.988 Base-Backbone interact. energy: -1.853 local terms energy: -105.322469 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 9.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -428.392131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.392131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.583446 (E_RNA) where: Base-Base interactions energy: -322.195 where: short stacking energy: -120.661 Base-Backbone interact. energy: -1.484 local terms energy: -115.904031 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 11.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -618.755932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.755932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.865276 (E_RNA) where: Base-Base interactions energy: -447.135 where: short stacking energy: -174.446 Base-Backbone interact. energy: -0.001 local terms energy: -171.728980 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -50.030 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: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -579.254653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.254653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.381059 (E_RNA) where: Base-Base interactions energy: -434.623 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.260 local terms energy: -147.657711 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -587.963475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.963475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.135840 (E_RNA) where: Base-Base interactions energy: -434.992 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.003 local terms energy: -153.141739 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -50.425 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: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -560.812970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.812970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.073491 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -159.353 Base-Backbone interact. energy: 1.578 local terms energy: -143.106049 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -41.294 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: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -577.532492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.532492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.068468 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.293 local terms energy: -158.358198 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -46.255 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: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -510.806639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.806639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.619099 (E_RNA) where: Base-Base interactions energy: -382.945 where: short stacking energy: -143.604 Base-Backbone interact. energy: -0.341 local terms energy: -133.333258 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 5.812 (S_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: 48 Temperature: 1.200000 Total energy: -510.769369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.769369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.994891 (E_RNA) where: Base-Base interactions energy: -371.351 where: short stacking energy: -131.943 Base-Backbone interact. energy: 0.615 local terms energy: -141.258736 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -475.285104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.285104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.653921 (E_RNA) where: Base-Base interactions energy: -352.707 where: short stacking energy: -136.210 Base-Backbone interact. energy: -0.191 local terms energy: -127.755320 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 5.369 (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: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -436.686687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.686687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.241850 (E_RNA) where: Base-Base interactions energy: -318.303 where: short stacking energy: -120.144 Base-Backbone interact. energy: -1.391 local terms energy: -127.547596 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 10.555 (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: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -384.901772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.901772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.989008 (E_RNA) where: Base-Base interactions energy: -283.258 where: short stacking energy: -101.259 Base-Backbone interact. energy: 1.660 local terms energy: -113.391192 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 10.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -621.317915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.317915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.436327 (E_RNA) where: Base-Base interactions energy: -448.863 where: short stacking energy: -174.941 Base-Backbone interact. energy: -0.000 local terms energy: -172.572587 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -51.170 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: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -591.788215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.788215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.030720 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.697 local terms energy: -155.767040 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -49.661 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: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -578.533750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.533750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.733161 (E_RNA) where: Base-Base interactions energy: -422.219 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.347 local terms energy: -156.233154 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -592.848949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.848949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.355617 (E_RNA) where: Base-Base interactions energy: -428.655 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.042 local terms energy: -164.658074 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -50.805 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: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -547.848354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.848354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.481429 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.539 local terms energy: -143.221770 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -39.969 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: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -524.400944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.400944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.726193 (E_RNA) where: Base-Base interactions energy: -387.143 where: short stacking energy: -140.592 Base-Backbone interact. energy: -2.486 local terms energy: -135.097626 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -36.276 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: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -511.520661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.520661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.236727 (E_RNA) where: Base-Base interactions energy: -383.863 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.217 local terms energy: -132.156054 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 4.716 (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: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -437.646382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.646382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.669244 (E_RNA) where: Base-Base interactions energy: -318.458 where: short stacking energy: -118.169 Base-Backbone interact. energy: -0.738 local terms energy: -127.473389 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 9.023 (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: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -454.998105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.998105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.954954 (E_RNA) where: Base-Base interactions energy: -334.952 where: short stacking energy: -130.963 Base-Backbone interact. energy: -0.371 local terms energy: -128.631538 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 8.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -348.289702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.289702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.505013 (E_RNA) where: Base-Base interactions energy: -262.055 where: short stacking energy: -92.745 Base-Backbone interact. energy: 6.773 local terms energy: -111.223324 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 18.215 (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: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -608.338643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.338643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.497471 (E_RNA) where: Base-Base interactions energy: -438.940 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.814 local terms energy: -168.743928 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -51.872 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: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -598.774592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.774592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.089410 (E_RNA) where: Base-Base interactions energy: -435.090 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.000 local terms energy: -163.998702 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -52.244 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: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -586.957964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.957964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.332789 (E_RNA) where: Base-Base interactions energy: -427.016 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.055 local terms energy: -160.261536 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.000 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: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -587.368550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.368550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.860163 (E_RNA) where: Base-Base interactions energy: -429.796 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.122 local terms energy: -159.708311 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -554.146806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.146806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.653508 (E_RNA) where: Base-Base interactions energy: -407.425 where: short stacking energy: -153.606 Base-Backbone interact. energy: 2.446 local terms energy: -149.674549 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -40.999 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: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -544.138515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.138515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.696208 (E_RNA) where: Base-Base interactions energy: -400.629 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.392 local terms energy: -143.674926 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -42.257 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: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -497.996920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.996920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.309719 (E_RNA) where: Base-Base interactions energy: -365.684 where: short stacking energy: -135.210 Base-Backbone interact. energy: 1.376 local terms energy: -146.011949 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 12.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -453.061241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.061241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.712999 (E_RNA) where: Base-Base interactions energy: -334.007 where: short stacking energy: -124.332 Base-Backbone interact. energy: 0.296 local terms energy: -129.002336 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -441.765262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.765262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.453524 (E_RNA) where: Base-Base interactions energy: -331.267 where: short stacking energy: -123.442 Base-Backbone interact. energy: -0.893 local terms energy: -114.293759 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 4.688 (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: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -329.978772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.978772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.577631 (E_RNA) where: Base-Base interactions energy: -241.203 where: short stacking energy: -82.656 Base-Backbone interact. energy: 0.781 local terms energy: -105.154952 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 15.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -615.652841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.652841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.907125 (E_RNA) where: Base-Base interactions energy: -445.006 where: short stacking energy: -172.813 Base-Backbone interact. energy: -0.001 local terms energy: -170.899526 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -51.967 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: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -606.605844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.605844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.823734 (E_RNA) where: Base-Base interactions energy: -454.153 where: short stacking energy: -173.589 Base-Backbone interact. energy: -0.001 local terms energy: -152.670146 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -46.869 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: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -572.575042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.575042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.939330 (E_RNA) where: Base-Base interactions energy: -424.159 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.800 local terms energy: -147.980573 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -44.164 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: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -589.435516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.435516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.515681 (E_RNA) where: Base-Base interactions energy: -435.517 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.001 local terms energy: -155.786312 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -543.694891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.694891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.931625 (E_RNA) where: Base-Base interactions energy: -399.279 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.574 local terms energy: -144.078857 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -41.991 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: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -523.183739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.183739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.767579 (E_RNA) where: Base-Base interactions energy: -392.425 where: short stacking energy: -139.451 Base-Backbone interact. energy: 2.078 local terms energy: -133.419996 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -39.001 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: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -504.445992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.445992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.400151 (E_RNA) where: Base-Base interactions energy: -378.115 where: short stacking energy: -141.260 Base-Backbone interact. energy: -0.446 local terms energy: -128.838836 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 2.954 (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: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -460.231779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.231779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.919488 (E_RNA) where: Base-Base interactions energy: -346.783 where: short stacking energy: -133.547 Base-Backbone interact. energy: 0.446 local terms energy: -120.582513 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 6.688 (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: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -444.280744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.280744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.777631 (E_RNA) where: Base-Base interactions energy: -323.617 where: short stacking energy: -124.813 Base-Backbone interact. energy: 3.519 local terms energy: -133.680284 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 9.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -347.601532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.601532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.603539 (E_RNA) where: Base-Base interactions energy: -260.129 where: short stacking energy: -102.826 Base-Backbone interact. energy: 3.233 local terms energy: -105.707384 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 15.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -608.746516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.746516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.871417 (E_RNA) where: Base-Base interactions energy: -448.364 where: short stacking energy: -172.396 Base-Backbone interact. energy: -0.002 local terms energy: -160.505087 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -51.024 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: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -605.943424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.943424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.539527 (E_RNA) where: Base-Base interactions energy: -449.047 where: short stacking energy: -175.828 Base-Backbone interact. energy: 0.905 local terms energy: -158.397715 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -48.664 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: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -597.283349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.283349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.609692 (E_RNA) where: Base-Base interactions energy: -438.530 where: short stacking energy: -171.718 Base-Backbone interact. energy: -0.080 local terms energy: -158.999858 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.954 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: 52 Temperature: 1.050000 Total energy: -571.030635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.030635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.283013 (E_RNA) where: Base-Base interactions energy: -427.016 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.233 local terms energy: -144.033471 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -43.966 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: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -534.745745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.745745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.427361 (E_RNA) where: Base-Base interactions energy: -395.699 where: short stacking energy: -144.545 Base-Backbone interact. energy: 0.138 local terms energy: -140.341254 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -528.714466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.714466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.024425 (E_RNA) where: Base-Base interactions energy: -400.879 where: short stacking energy: -151.902 Base-Backbone interact. energy: -0.371 local terms energy: -127.774365 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -40.830 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: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -493.413665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.413665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.967492 (E_RNA) where: Base-Base interactions energy: -363.275 where: short stacking energy: -133.610 Base-Backbone interact. energy: -0.624 local terms energy: -138.068399 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 8.554 (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: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -453.362034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.362034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.189169 (E_RNA) where: Base-Base interactions energy: -332.725 where: short stacking energy: -117.881 Base-Backbone interact. energy: -0.377 local terms energy: -127.086782 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -423.322197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.322197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.864369 (E_RNA) where: Base-Base interactions energy: -321.188 where: short stacking energy: -122.103 Base-Backbone interact. energy: -0.313 local terms energy: -107.363302 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -359.222277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.222277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.007711 (E_RNA) where: Base-Base interactions energy: -258.760 where: short stacking energy: -103.795 Base-Backbone interact. energy: -0.187 local terms energy: -113.061084 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 12.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -607.855876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.855876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.047763 (E_RNA) where: Base-Base interactions energy: -447.004 where: short stacking energy: -173.683 Base-Backbone interact. energy: -0.001 local terms energy: -161.042397 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -50.493 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: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -600.665001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.665001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.822718 (E_RNA) where: Base-Base interactions energy: -440.355 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.007 local terms energy: -160.851614 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -603.725691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.725691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.016405 (E_RNA) where: Base-Base interactions energy: -445.836 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.000 local terms energy: -158.180304 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -50.110 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: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -563.166259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.166259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.477998 (E_RNA) where: Base-Base interactions energy: -416.331 where: short stacking energy: -154.272 Base-Backbone interact. energy: -1.395 local terms energy: -145.751403 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -42.458 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -530.744030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.744030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.400626 (E_RNA) where: Base-Base interactions energy: -406.163 where: short stacking energy: -148.258 Base-Backbone interact. energy: -1.928 local terms energy: -123.309504 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -35.590 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: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -519.974000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.974000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.428156 (E_RNA) where: Base-Base interactions energy: -386.615 where: short stacking energy: -145.663 Base-Backbone interact. energy: -0.760 local terms energy: -138.054045 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -537.644585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.644585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.069457 (E_RNA) where: Base-Base interactions energy: -400.593 where: short stacking energy: -149.362 Base-Backbone interact. energy: 0.771 local terms energy: -138.248053 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -40.548 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: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -444.752840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.752840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.272330 (E_RNA) where: Base-Base interactions energy: -326.143 where: short stacking energy: -131.240 Base-Backbone interact. energy: -0.301 local terms energy: -127.050517 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 8.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -471.326541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.326541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.859544 (E_RNA) where: Base-Base interactions energy: -348.781 where: short stacking energy: -134.108 Base-Backbone interact. energy: -1.156 local terms energy: -130.922500 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 9.533 (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: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -350.405687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.405687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.441978 (E_RNA) where: Base-Base interactions energy: -259.152 where: short stacking energy: -95.022 Base-Backbone interact. energy: -1.313 local terms energy: -102.976965 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 13.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -617.576275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.576275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.653817 (E_RNA) where: Base-Base interactions energy: -448.942 where: short stacking energy: -173.797 Base-Backbone interact. energy: -0.002 local terms energy: -168.710158 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -52.786 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: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -603.737743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.737743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.984836 (E_RNA) where: Base-Base interactions energy: -435.306 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.012 local terms energy: -168.955938 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -596.598194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.598194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.678701 (E_RNA) where: Base-Base interactions energy: -438.060 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.001 local terms energy: -158.617784 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -49.270 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: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -578.078565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.078565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.238631 (E_RNA) where: Base-Base interactions energy: -419.775 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.448 local terms energy: -158.015460 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -46.280 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: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -527.980683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.980683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.967331 (E_RNA) where: Base-Base interactions energy: -377.679 where: short stacking energy: -143.613 Base-Backbone interact. energy: -0.269 local terms energy: -155.019261 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -521.423843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.423843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.188116 (E_RNA) where: Base-Base interactions energy: -383.513 where: short stacking energy: -132.872 Base-Backbone interact. energy: -0.336 local terms energy: -140.306148 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -529.612080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.612080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.442664 (E_RNA) where: Base-Base interactions energy: -397.228 where: short stacking energy: -145.702 Base-Backbone interact. energy: 0.961 local terms energy: -134.175130 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -42.154 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: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -430.579846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.579846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.200566 (E_RNA) where: Base-Base interactions energy: -326.470 where: short stacking energy: -131.426 Base-Backbone interact. energy: -0.333 local terms energy: -115.078494 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 10.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -466.336042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.336042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.495477 (E_RNA) where: Base-Base interactions energy: -355.462 where: short stacking energy: -129.313 Base-Backbone interact. energy: -0.004 local terms energy: -115.030042 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 4.159 (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: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -333.584756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.584756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.420477 (E_RNA) where: Base-Base interactions energy: -228.483 where: short stacking energy: -90.447 Base-Backbone interact. energy: -1.770 local terms energy: -128.167937 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 24.836 (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: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -612.987190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.987190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.103252 (E_RNA) where: Base-Base interactions energy: -448.477 where: short stacking energy: -175.340 Base-Backbone interact. energy: -0.006 local terms energy: -164.619735 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -50.646 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: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -599.724807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.724807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.972275 (E_RNA) where: Base-Base interactions energy: -436.951 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.301 local terms energy: -162.720358 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -50.430 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: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -612.304422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.304422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.466776 (E_RNA) where: Base-Base interactions energy: -444.513 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.002 local terms energy: -169.164537 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -52.825 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -566.518469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.518469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.778143 (E_RNA) where: Base-Base interactions energy: -419.015 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.281 local terms energy: -147.482281 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -44.928 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: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -535.217439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.217439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.045662 (E_RNA) where: Base-Base interactions energy: -403.544 where: short stacking energy: -149.545 Base-Backbone interact. energy: -0.587 local terms energy: -131.913947 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -40.013 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: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -525.177863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.177863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.517454 (E_RNA) where: Base-Base interactions energy: -388.489 where: short stacking energy: -137.971 Base-Backbone interact. energy: 5.029 local terms energy: -142.058107 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -37.852 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: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -534.749978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.749978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.353017 (E_RNA) where: Base-Base interactions energy: -406.638 where: short stacking energy: -153.663 Base-Backbone interact. energy: 0.784 local terms energy: -129.498188 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -41.269 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: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -457.674531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.674531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.753047 (E_RNA) where: Base-Base interactions energy: -353.486 where: short stacking energy: -132.768 Base-Backbone interact. energy: -0.571 local terms energy: -111.696234 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 8.079 (S_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: 55 Temperature: 1.300000 Total energy: -427.068845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.068845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.048707 (E_RNA) where: Base-Base interactions energy: -309.448 where: short stacking energy: -124.189 Base-Backbone interact. energy: 4.628 local terms energy: -129.228971 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -320.647771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.647771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.315139 (E_RNA) where: Base-Base interactions energy: -236.408 where: short stacking energy: -86.086 Base-Backbone interact. energy: -0.956 local terms energy: -98.951173 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 15.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -621.418178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.418178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.507531 (E_RNA) where: Base-Base interactions energy: -454.356 where: short stacking energy: -177.217 Base-Backbone interact. energy: -0.001 local terms energy: -167.150228 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -52.062 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: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -604.866140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.866140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.116449 (E_RNA) where: Base-Base interactions energy: -442.781 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.006 local terms energy: -162.329330 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -51.798 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: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -598.769770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.769770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.215193 (E_RNA) where: Base-Base interactions energy: -439.921 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.001 local terms energy: -159.293593 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.608 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -574.114648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.114648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.653878 (E_RNA) where: Base-Base interactions energy: -424.199 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.318 local terms energy: -150.135920 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -44.752 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: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -523.837607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.837607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.026144 (E_RNA) where: Base-Base interactions energy: -382.541 where: short stacking energy: -144.708 Base-Backbone interact. energy: -0.585 local terms energy: -145.899887 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 5.189 (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: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -529.389377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.389377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.323855 (E_RNA) where: Base-Base interactions energy: -410.297 where: short stacking energy: -156.249 Base-Backbone interact. energy: 0.935 local terms energy: -120.962221 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -40.636 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: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -524.428627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.428627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.827191 (E_RNA) where: Base-Base interactions energy: -388.816 where: short stacking energy: -147.406 Base-Backbone interact. energy: 1.370 local terms energy: -137.381400 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -36.965 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: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -449.719205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.719205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.619173 (E_RNA) where: Base-Base interactions energy: -331.552 where: short stacking energy: -127.228 Base-Backbone interact. energy: -0.646 local terms energy: -123.421953 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 5.900 (S_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: 56 Temperature: 1.300000 Total energy: -447.530188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.530188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.846494 (E_RNA) where: Base-Base interactions energy: -331.401 where: short stacking energy: -124.773 Base-Backbone interact. energy: -0.375 local terms energy: -123.070285 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 7.316 (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: 56 Temperature: 1.350000 Total energy: -316.300713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.300713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.538749 (E_RNA) where: Base-Base interactions energy: -239.061 where: short stacking energy: -85.662 Base-Backbone interact. energy: -0.541 local terms energy: -95.937124 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 19.238 (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: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -613.679518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.679518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.895708 (E_RNA) where: Base-Base interactions energy: -450.622 where: short stacking energy: -175.100 Base-Backbone interact. energy: -0.003 local terms energy: -163.270064 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -52.131 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: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -610.758535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.758535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.989272 (E_RNA) where: Base-Base interactions energy: -442.058 where: short stacking energy: -174.307 Base-Backbone interact. energy: -0.220 local terms energy: -169.156180 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -598.450721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.450721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.877814 (E_RNA) where: Base-Base interactions energy: -443.109 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.087 local terms energy: -155.681727 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -52.487 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: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -568.713862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.713862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.223680 (E_RNA) where: Base-Base interactions energy: -416.571 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.077 local terms energy: -152.576328 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -43.361 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: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -540.318184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.318184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.143487 (E_RNA) where: Base-Base interactions energy: -399.784 where: short stacking energy: -148.945 Base-Backbone interact. energy: 1.478 local terms energy: -144.837880 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -542.277608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.277608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.643492 (E_RNA) where: Base-Base interactions energy: -398.561 where: short stacking energy: -151.087 Base-Backbone interact. energy: 0.864 local terms energy: -146.891783 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -527.741713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.741713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.417385 (E_RNA) where: Base-Base interactions energy: -393.962 where: short stacking energy: -147.841 Base-Backbone interact. energy: 4.491 local terms energy: -138.946977 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -43.306 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: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -459.851107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.851107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.400276 (E_RNA) where: Base-Base interactions energy: -341.226 where: short stacking energy: -126.581 Base-Backbone interact. energy: -2.326 local terms energy: -122.848300 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 6.549 (S_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: 57 Temperature: 1.300000 Total energy: -422.083334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.083334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.946076 (E_RNA) where: Base-Base interactions energy: -312.186 where: short stacking energy: -121.860 Base-Backbone interact. energy: 0.362 local terms energy: -125.122133 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 14.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -315.819199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.819199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.688903 (E_RNA) where: Base-Base interactions energy: -229.177 where: short stacking energy: -86.708 Base-Backbone interact. energy: -0.181 local terms energy: -109.330285 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -16.798 Dist. restrs. and SS energy: 22.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -612.897531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.897531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.961748 (E_RNA) where: Base-Base interactions energy: -452.430 where: short stacking energy: -178.660 Base-Backbone interact. energy: -0.122 local terms energy: -160.409342 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -52.295 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: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -608.740795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.740795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.989154 (E_RNA) where: Base-Base interactions energy: -447.790 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.004 local terms energy: -161.195327 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -51.218 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: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -586.042657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.042657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.454825 (E_RNA) where: Base-Base interactions energy: -426.409 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.605 local terms energy: -159.440700 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -49.003 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: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -598.279147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.279147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.384979 (E_RNA) where: Base-Base interactions energy: -436.807 where: short stacking energy: -173.830 Base-Backbone interact. energy: -0.001 local terms energy: -161.576476 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -48.272 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: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -555.643639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.643639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.821360 (E_RNA) where: Base-Base interactions energy: -414.146 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.695 local terms energy: -140.980323 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -38.871 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: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -526.403810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.403810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.426381 (E_RNA) where: Base-Base interactions energy: -397.285 where: short stacking energy: -151.506 Base-Backbone interact. energy: 0.181 local terms energy: -130.322573 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -45.163 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: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -483.511009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.511009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.086111 (E_RNA) where: Base-Base interactions energy: -362.409 where: short stacking energy: -137.088 Base-Backbone interact. energy: -0.626 local terms energy: -123.051225 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 2.575 (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: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -523.276348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.276348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.613253 (E_RNA) where: Base-Base interactions energy: -384.680 where: short stacking energy: -140.110 Base-Backbone interact. energy: 0.123 local terms energy: -139.055898 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -40.945 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: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -426.825819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.825819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.631675 (E_RNA) where: Base-Base interactions energy: -321.447 where: short stacking energy: -116.398 Base-Backbone interact. energy: 1.175 local terms energy: -113.784530 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -310.807179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.807179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.109489 (E_RNA) where: Base-Base interactions energy: -225.552 where: short stacking energy: -95.614 Base-Backbone interact. energy: -0.732 local terms energy: -103.825666 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 19.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -605.385515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.385515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.795217 (E_RNA) where: Base-Base interactions energy: -442.883 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.001 local terms energy: -162.912084 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -50.641 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: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -589.207403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.207403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.385929 (E_RNA) where: Base-Base interactions energy: -428.171 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.322 local terms energy: -160.893297 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -44.292 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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -597.323040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.323040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.456633 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.002 local terms energy: -163.457630 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.356 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: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -591.581520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.581520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.931138 (E_RNA) where: Base-Base interactions energy: -423.931 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.000 local terms energy: -167.999391 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -51.167 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: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -541.504374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.504374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.005661 (E_RNA) where: Base-Base interactions energy: -399.999 where: short stacking energy: -141.914 Base-Backbone interact. energy: -1.211 local terms energy: -143.110512 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -529.159669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.159669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.145520 (E_RNA) where: Base-Base interactions energy: -393.033 where: short stacking energy: -150.020 Base-Backbone interact. energy: -0.575 local terms energy: -141.537605 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -517.477664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.477664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.967702 (E_RNA) where: Base-Base interactions energy: -377.000 where: short stacking energy: -144.230 Base-Backbone interact. energy: -0.370 local terms energy: -143.597601 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 3.490 (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: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -524.223625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.223625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.643201 (E_RNA) where: Base-Base interactions energy: -398.070 where: short stacking energy: -150.375 Base-Backbone interact. energy: 0.217 local terms energy: -126.790243 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -40.488 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: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -458.545641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.545641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.214465 (E_RNA) where: Base-Base interactions energy: -339.044 where: short stacking energy: -130.804 Base-Backbone interact. energy: 0.225 local terms energy: -126.395428 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 6.669 (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: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -302.730942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.730942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.144583 (E_RNA) where: Base-Base interactions energy: -220.315 where: short stacking energy: -70.042 Base-Backbone interact. energy: -1.942 local terms energy: -92.887053 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 12.414 (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: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -607.191639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.191639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.259811 (E_RNA) where: Base-Base interactions energy: -449.230 where: short stacking energy: -171.298 Base-Backbone interact. energy: -0.002 local terms energy: -158.027938 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -48.543 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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -588.446017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.446017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.679664 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.412 local terms energy: -160.456360 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -45.606 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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -609.653532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.653532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.046760 (E_RNA) where: Base-Base interactions energy: -441.093 where: short stacking energy: -177.191 Base-Backbone interact. energy: -0.290 local terms energy: -168.663490 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -52.126 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: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -596.241622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.241622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.852739 (E_RNA) where: Base-Base interactions energy: -423.810 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.397 local terms energy: -172.645334 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -51.186 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: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -526.195850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.195850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.979247 (E_RNA) where: Base-Base interactions energy: -382.333 where: short stacking energy: -142.184 Base-Backbone interact. energy: -0.311 local terms energy: -146.334483 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -522.310728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.310728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.205676 (E_RNA) where: Base-Base interactions energy: -379.793 where: short stacking energy: -142.477 Base-Backbone interact. energy: -1.361 local terms energy: -142.260655 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -530.678645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.678645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.042255 (E_RNA) where: Base-Base interactions energy: -401.870 where: short stacking energy: -151.295 Base-Backbone interact. energy: 4.138 local terms energy: -133.310278 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -40.645 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: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -472.954098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.954098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.074087 (E_RNA) where: Base-Base interactions energy: -356.590 where: short stacking energy: -134.233 Base-Backbone interact. energy: 0.507 local terms energy: -119.991556 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 3.120 (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: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -443.395421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.395421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.440476 (E_RNA) where: Base-Base interactions energy: -327.452 where: short stacking energy: -120.370 Base-Backbone interact. energy: -0.207 local terms energy: -123.781441 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. 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: -293.327478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.327478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.780727 (E_RNA) where: Base-Base interactions energy: -204.289 where: short stacking energy: -65.552 Base-Backbone interact. energy: -2.482 local terms energy: -101.139833 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 14.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -604.453154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.453154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.712306 (E_RNA) where: Base-Base interactions energy: -446.408 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.002 local terms energy: -158.302423 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -52.495 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: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -600.542104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.542104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.928836 (E_RNA) where: Base-Base interactions energy: -441.890 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.001 local terms energy: -159.037846 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -51.542 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: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -580.370832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.370832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.613436 (E_RNA) where: Base-Base interactions energy: -424.562 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.724 local terms energy: -155.327093 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -46.083 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: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -589.180176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.180176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.319222 (E_RNA) where: Base-Base interactions energy: -428.797 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.000 local terms energy: -160.521272 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -50.866 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: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -537.168506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.168506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.360849 (E_RNA) where: Base-Base interactions energy: -401.787 where: short stacking energy: -147.901 Base-Backbone interact. energy: 2.540 local terms energy: -140.114171 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 2.192 (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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -533.453391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.453391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.762773 (E_RNA) where: Base-Base interactions energy: -404.419 where: short stacking energy: -147.444 Base-Backbone interact. energy: 2.442 local terms energy: -131.785824 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -39.049 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: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -531.240338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.240338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.421608 (E_RNA) where: Base-Base interactions energy: -384.341 where: short stacking energy: -143.226 Base-Backbone interact. energy: -1.423 local terms energy: -146.657672 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 1.181 (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: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -454.573453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.573453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.134375 (E_RNA) where: Base-Base interactions energy: -346.836 where: short stacking energy: -137.417 Base-Backbone interact. energy: -0.696 local terms energy: -118.601895 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 11.561 (S_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: 61 Temperature: 1.300000 Total energy: -454.206788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.206788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.873864 (E_RNA) where: Base-Base interactions energy: -344.961 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.797 local terms energy: -111.115688 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 2.667 (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: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -304.000775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.000775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.850168 (E_RNA) where: Base-Base interactions energy: -223.528 where: short stacking energy: -85.367 Base-Backbone interact. energy: -1.931 local terms energy: -100.390793 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 21.849 (S_DIST_RNA) chem. 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: -609.475556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.475556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.602587 (E_RNA) where: Base-Base interactions energy: -442.441 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.001 local terms energy: -167.159927 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -49.801 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: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -601.702960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.702960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.704432 (E_RNA) where: Base-Base interactions energy: -441.943 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.001 local terms energy: -159.759687 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -50.262 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: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -597.394735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.394735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.902630 (E_RNA) where: Base-Base interactions energy: -435.789 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.028 local terms energy: -162.085813 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -51.629 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: 62 Temperature: 1.050000 Total energy: -566.525784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.525784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.108798 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.376 local terms energy: -148.772579 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -45.640 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: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -548.614910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.614910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.947468 (E_RNA) where: Base-Base interactions energy: -403.514 where: short stacking energy: -149.423 Base-Backbone interact. energy: -0.186 local terms energy: -145.247422 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -41.406 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: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -524.947962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.947962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.424731 (E_RNA) where: Base-Base interactions energy: -382.423 where: short stacking energy: -133.756 Base-Backbone interact. energy: 3.061 local terms energy: -148.062549 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 2.477 (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: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -524.987217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.987217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.901273 (E_RNA) where: Base-Base interactions energy: -390.991 where: short stacking energy: -143.339 Base-Backbone interact. energy: -0.632 local terms energy: -134.277761 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -37.264 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: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -506.666404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.666404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.307318 (E_RNA) where: Base-Base interactions energy: -372.940 where: short stacking energy: -140.240 Base-Backbone interact. energy: 0.132 local terms energy: -135.499730 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -454.445043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.445043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.217027 (E_RNA) where: Base-Base interactions energy: -340.090 where: short stacking energy: -120.533 Base-Backbone interact. energy: -1.378 local terms energy: -118.749586 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 5.772 (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: 62 Temperature: 1.350000 Total energy: -294.893103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.893103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.764587 (E_RNA) where: Base-Base interactions energy: -203.970 where: short stacking energy: -75.915 Base-Backbone interact. energy: -1.110 local terms energy: -105.684925 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 15.871 (S_DIST_RNA) chem. 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: -619.481046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.481046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.647162 (E_RNA) where: Base-Base interactions energy: -453.667 where: short stacking energy: -175.316 Base-Backbone interact. energy: -0.122 local terms energy: -166.115065 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -593.819501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.819501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.948895 (E_RNA) where: Base-Base interactions energy: -433.761 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.003 local terms energy: -160.184318 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -48.703 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: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -602.230711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.230711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.397727 (E_RNA) where: Base-Base interactions energy: -436.258 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.002 local terms energy: -166.137837 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -51.893 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: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -571.994892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.994892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.348719 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.169 local terms energy: -151.702964 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -50.430 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: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -541.705132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.705132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.015819 (E_RNA) where: Base-Base interactions energy: -400.289 where: short stacking energy: -152.607 Base-Backbone interact. energy: 1.587 local terms energy: -143.312940 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -41.491 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: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -534.380166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.380166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.653532 (E_RNA) where: Base-Base interactions energy: -394.857 where: short stacking energy: -143.943 Base-Backbone interact. energy: 0.207 local terms energy: -141.356637 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -508.509992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.509992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.171246 (E_RNA) where: Base-Base interactions energy: -390.019 where: short stacking energy: -146.718 Base-Backbone interact. energy: 0.201 local terms energy: -121.353049 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 2.661 (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: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -491.691458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.691458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.322418 (E_RNA) where: Base-Base interactions energy: -364.607 where: short stacking energy: -131.165 Base-Backbone interact. energy: 4.061 local terms energy: -134.776593 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 3.631 (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: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -473.114158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.114158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.778498 (E_RNA) where: Base-Base interactions energy: -361.994 where: short stacking energy: -136.598 Base-Backbone interact. energy: 3.166 local terms energy: -121.951227 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. 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: -275.747129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.747129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.368346 (E_RNA) where: Base-Base interactions energy: -204.144 where: short stacking energy: -72.473 Base-Backbone interact. energy: 0.631 local terms energy: -86.854687 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 14.621 (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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -610.477560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.477560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.640261 (E_RNA) where: Base-Base interactions energy: -445.772 where: short stacking energy: -175.164 Base-Backbone interact. energy: -0.033 local terms energy: -164.835942 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -51.691 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: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -594.869730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.869730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.036206 (E_RNA) where: Base-Base interactions energy: -434.451 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.003 local terms energy: -160.582328 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.454 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: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -594.935078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.935078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.305952 (E_RNA) where: Base-Base interactions energy: -430.970 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.082 local terms energy: -164.253345 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -50.235 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: 64 Temperature: 1.050000 Total energy: -577.357375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.357375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.384713 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.186 local terms energy: -151.557940 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -50.081 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: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -538.192430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.192430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.343962 (E_RNA) where: Base-Base interactions energy: -394.613 where: short stacking energy: -148.561 Base-Backbone interact. energy: 0.114 local terms energy: -143.845150 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -40.944 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: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -534.473300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.473300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.903794 (E_RNA) where: Base-Base interactions energy: -394.184 where: short stacking energy: -144.034 Base-Backbone interact. energy: 0.953 local terms energy: -141.672007 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -38.847 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: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -512.429450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.429450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.973109 (E_RNA) where: Base-Base interactions energy: -378.607 where: short stacking energy: -145.087 Base-Backbone interact. energy: -0.657 local terms energy: -143.708487 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 10.544 (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: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -492.514565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.514565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.830432 (E_RNA) where: Base-Base interactions energy: -349.213 where: short stacking energy: -132.008 Base-Backbone interact. energy: -0.240 local terms energy: -144.377973 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -463.936056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.936056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.568814 (E_RNA) where: Base-Base interactions energy: -329.119 where: short stacking energy: -120.770 Base-Backbone interact. energy: -0.969 local terms energy: -141.481336 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 7.633 (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: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -278.814404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.814404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.393039 (E_RNA) where: Base-Base interactions energy: -212.141 where: short stacking energy: -91.565 Base-Backbone interact. energy: -0.826 local terms energy: -83.426480 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 17.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -614.638255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.638255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.674030 (E_RNA) where: Base-Base interactions energy: -448.107 where: short stacking energy: -176.257 Base-Backbone interact. energy: -0.001 local terms energy: -166.565240 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -52.105 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: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -604.531377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.531377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.914464 (E_RNA) where: Base-Base interactions energy: -438.257 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.002 local terms energy: -166.655710 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.198 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: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -598.299890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.299890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.450439 (E_RNA) where: Base-Base interactions energy: -432.484 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.001 local terms energy: -165.965979 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -50.856 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: 65 Temperature: 1.050000 Total energy: -567.122911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.122911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.605184 (E_RNA) where: Base-Base interactions energy: -416.359 where: short stacking energy: -154.056 Base-Backbone interact. energy: -0.155 local terms energy: -151.091319 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -48.634 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: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -535.715889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.715889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.379177 (E_RNA) where: Base-Base interactions energy: -401.350 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.398 local terms energy: -135.344726 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -521.119539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.119539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.590951 (E_RNA) where: Base-Base interactions energy: -387.897 where: short stacking energy: -144.242 Base-Backbone interact. energy: -0.287 local terms energy: -133.407166 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -42.620 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: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -522.841873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.841873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.341294 (E_RNA) where: Base-Base interactions energy: -383.514 where: short stacking energy: -140.823 Base-Backbone interact. energy: 0.840 local terms energy: -140.667274 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -40.497 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: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -475.630713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.630713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.827446 (E_RNA) where: Base-Base interactions energy: -340.691 where: short stacking energy: -128.879 Base-Backbone interact. energy: -1.566 local terms energy: -141.570332 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 8.197 (S_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: 65 Temperature: 1.300000 Total energy: -496.323972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.323972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.009474 (E_RNA) where: Base-Base interactions energy: -366.568 where: short stacking energy: -129.278 Base-Backbone interact. energy: -0.354 local terms energy: -130.087512 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -35.438 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: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -291.730628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.730628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.472165 (E_RNA) where: Base-Base interactions energy: -204.937 where: short stacking energy: -71.998 Base-Backbone interact. energy: -0.150 local terms energy: -97.888250 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -620.174727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.174727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.439285 (E_RNA) where: Base-Base interactions energy: -450.599 where: short stacking energy: -178.892 Base-Backbone interact. energy: -0.001 local terms energy: -169.839658 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -49.820 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: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -611.548288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.548288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.663494 (E_RNA) where: Base-Base interactions energy: -442.191 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.002 local terms energy: -169.470342 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -53.807 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: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -579.362285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.362285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.617059 (E_RNA) where: Base-Base interactions energy: -431.430 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.006 local terms energy: -148.181301 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -48.140 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: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -595.021285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.021285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.149252 (E_RNA) where: Base-Base interactions energy: -440.121 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.003 local terms energy: -155.025863 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -49.319 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: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -541.100720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.100720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.850277 (E_RNA) where: Base-Base interactions energy: -403.324 where: short stacking energy: -147.642 Base-Backbone interact. energy: -1.147 local terms energy: -137.379738 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -36.693 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: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -516.065514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.065514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.967971 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -144.786 Base-Backbone interact. energy: -0.716 local terms energy: -125.486698 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -528.233721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.233721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.054156 (E_RNA) where: Base-Base interactions energy: -395.920 where: short stacking energy: -146.265 Base-Backbone interact. energy: -0.304 local terms energy: -132.829485 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -40.078 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: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -477.800436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.800436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.137238 (E_RNA) where: Base-Base interactions energy: -355.213 where: short stacking energy: -136.532 Base-Backbone interact. energy: 2.990 local terms energy: -128.913660 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 3.337 (S_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: 66 Temperature: 1.300000 Total energy: -495.350881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.350881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.449802 (E_RNA) where: Base-Base interactions energy: -370.450 where: short stacking energy: -140.339 Base-Backbone interact. energy: -0.327 local terms energy: -125.672483 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.478 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: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -317.430936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.430936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.126138 (E_RNA) where: Base-Base interactions energy: -235.820 where: short stacking energy: -95.715 Base-Backbone interact. energy: -0.092 local terms energy: -102.214216 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 20.695 (S_DIST_RNA) chem. 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: -610.816889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.816889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.017930 (E_RNA) where: Base-Base interactions energy: -446.109 where: short stacking energy: -173.980 Base-Backbone interact. energy: -0.002 local terms energy: -164.907433 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -52.717 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: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -587.168833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.168833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.526175 (E_RNA) where: Base-Base interactions energy: -435.091 where: short stacking energy: -164.377 Base-Backbone interact. energy: 0.072 local terms energy: -152.897640 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -593.198662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.198662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.328726 (E_RNA) where: Base-Base interactions energy: -441.396 where: short stacking energy: -174.623 Base-Backbone interact. energy: -0.197 local terms energy: -151.735701 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -48.116 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: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -591.534375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.534375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.928849 (E_RNA) where: Base-Base interactions energy: -432.750 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.000 local terms energy: -159.178065 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -48.970 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: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -534.962765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.962765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.456607 (E_RNA) where: Base-Base interactions energy: -396.808 where: short stacking energy: -147.750 Base-Backbone interact. energy: -0.528 local terms energy: -139.163561 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -536.866585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.866585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.460620 (E_RNA) where: Base-Base interactions energy: -389.336 where: short stacking energy: -147.115 Base-Backbone interact. energy: -0.170 local terms energy: -147.955402 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -37.545 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: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -502.633148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.633148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.166091 (E_RNA) where: Base-Base interactions energy: -369.999 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.421 local terms energy: -138.762240 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -496.066757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.066757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.386254 (E_RNA) where: Base-Base interactions energy: -368.662 where: short stacking energy: -134.396 Base-Backbone interact. energy: -0.203 local terms energy: -128.520620 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 1.319 (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: 67 Temperature: 1.300000 Total energy: -481.967597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.967597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.806336 (E_RNA) where: Base-Base interactions energy: -361.492 where: short stacking energy: -142.401 Base-Backbone interact. energy: -1.777 local terms energy: -129.537684 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 10.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -305.336335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.336335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.177773 (E_RNA) where: Base-Base interactions energy: -224.942 where: short stacking energy: -86.185 Base-Backbone interact. energy: -1.573 local terms energy: -99.662228 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 20.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -599.770012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.770012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.043525 (E_RNA) where: Base-Base interactions energy: -441.127 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.058 local terms energy: -160.356299 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -601.476284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.476284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.591460 (E_RNA) where: Base-Base interactions energy: -440.801 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.005 local terms energy: -160.785158 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -51.710 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: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -598.768791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.768791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.465277 (E_RNA) where: Base-Base interactions energy: -438.576 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.001 local terms energy: -160.888845 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -51.661 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: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -588.098595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.098595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.317671 (E_RNA) where: Base-Base interactions energy: -442.494 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.003 local terms energy: -145.820175 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -48.156 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: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -537.405113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.405113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.189229 (E_RNA) where: Base-Base interactions energy: -391.975 where: short stacking energy: -144.204 Base-Backbone interact. energy: -1.013 local terms energy: -145.201056 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.784 (S_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: 68 Temperature: 1.150000 Total energy: -544.797475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.797475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.213786 (E_RNA) where: Base-Base interactions energy: -402.356 where: short stacking energy: -152.540 Base-Backbone interact. energy: 3.001 local terms energy: -145.859718 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -44.532 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: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -502.814254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.814254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.281835 (E_RNA) where: Base-Base interactions energy: -368.198 where: short stacking energy: -144.015 Base-Backbone interact. energy: -0.306 local terms energy: -136.778458 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 2.468 (S_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: 68 Temperature: 1.250000 Total energy: -487.934067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.934067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.837574 (E_RNA) where: Base-Base interactions energy: -360.194 where: short stacking energy: -132.494 Base-Backbone interact. energy: 1.389 local terms energy: -134.984867 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -467.985111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.985111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.546647 (E_RNA) where: Base-Base interactions energy: -347.660 where: short stacking energy: -130.767 Base-Backbone interact. energy: -1.379 local terms energy: -127.507710 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -372.315575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.315575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.282162 (E_RNA) where: Base-Base interactions energy: -284.867 where: short stacking energy: -110.606 Base-Backbone interact. energy: 0.185 local terms energy: -103.600874 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 15.967 (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: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -599.113384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.113384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.218639 (E_RNA) where: Base-Base interactions energy: -442.049 where: short stacking energy: -173.191 Base-Backbone interact. energy: -0.022 local terms energy: -157.864099 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -611.006061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.006061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.331313 (E_RNA) where: Base-Base interactions energy: -447.945 where: short stacking energy: -175.487 Base-Backbone interact. energy: -0.001 local terms energy: -163.385705 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -51.582 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: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -594.644744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.644744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.833892 (E_RNA) where: Base-Base interactions energy: -440.129 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.001 local terms energy: -154.703152 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -52.074 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: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -589.899584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.899584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.959315 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.014 local terms energy: -158.066650 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.511 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: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -531.970886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.970886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.359304 (E_RNA) where: Base-Base interactions energy: -403.693 where: short stacking energy: -146.227 Base-Backbone interact. energy: 2.972 local terms energy: -132.704133 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -538.695409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.695409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.186871 (E_RNA) where: Base-Base interactions energy: -404.864 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.091 local terms energy: -134.231702 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -43.015 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -507.553784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.553784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.110026 (E_RNA) where: Base-Base interactions energy: -372.833 where: short stacking energy: -132.545 Base-Backbone interact. energy: 0.677 local terms energy: -135.954037 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -36.418 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: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -488.320543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.320543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.549190 (E_RNA) where: Base-Base interactions energy: -361.211 where: short stacking energy: -135.642 Base-Backbone interact. energy: -0.959 local terms energy: -136.378796 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 10.229 (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: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -481.934387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.934387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.798693 (E_RNA) where: Base-Base interactions energy: -357.606 where: short stacking energy: -126.522 Base-Backbone interact. energy: 4.347 local terms energy: -131.540207 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 2.864 (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: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -384.692457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.692457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.181578 (E_RNA) where: Base-Base interactions energy: -289.313 where: short stacking energy: -113.704 Base-Backbone interact. energy: -0.065 local terms energy: -116.803718 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -30.590 Dist. restrs. and SS energy: 21.489 (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: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -614.139425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.139425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.596410 (E_RNA) where: Base-Base interactions energy: -440.278 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.122 local terms energy: -174.196039 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -50.134 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: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -594.672393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.672393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.028841 (E_RNA) where: Base-Base interactions energy: -425.006 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.004 local terms energy: -170.019247 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -50.884 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: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -593.571372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.674887 (E_RNA) where: Base-Base interactions energy: -427.413 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.000 local terms energy: -166.261077 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -49.434 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: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -601.202680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.202680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.399707 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.001 local terms energy: -165.958982 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.006 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: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -554.090433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.090433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.350072 (E_RNA) where: Base-Base interactions energy: -407.811 where: short stacking energy: -153.391 Base-Backbone interact. energy: 0.742 local terms energy: -147.281136 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -38.995 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: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -535.688316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.688316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.296416 (E_RNA) where: Base-Base interactions energy: -394.163 where: short stacking energy: -147.764 Base-Backbone interact. energy: -2.013 local terms energy: -140.227769 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -509.329768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.329768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.207612 (E_RNA) where: Base-Base interactions energy: -378.879 where: short stacking energy: -144.707 Base-Backbone interact. energy: -0.315 local terms energy: -131.013178 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -468.402313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.402313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.478590 (E_RNA) where: Base-Base interactions energy: -351.545 where: short stacking energy: -130.173 Base-Backbone interact. energy: -0.650 local terms energy: -124.283859 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 8.076 (S_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: 70 Temperature: 1.300000 Total energy: -478.659257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.659257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.375530 (E_RNA) where: Base-Base interactions energy: -355.685 where: short stacking energy: -131.759 Base-Backbone interact. energy: -0.854 local terms energy: -122.836894 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -39.022 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: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -388.871637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.871637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.636727 (E_RNA) where: Base-Base interactions energy: -281.753 where: short stacking energy: -118.093 Base-Backbone interact. energy: 1.728 local terms energy: -128.611592 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 19.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -616.531238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.531238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.909221 (E_RNA) where: Base-Base interactions energy: -446.939 where: short stacking energy: -174.087 Base-Backbone interact. energy: -0.000 local terms energy: -169.969306 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -51.122 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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -600.976044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.976044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.069776 (E_RNA) where: Base-Base interactions energy: -439.889 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.466 local terms energy: -160.714410 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -51.028 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: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -587.916816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.916816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.040777 (E_RNA) where: Base-Base interactions energy: -436.963 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.002 local terms energy: -154.356306 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -562.491650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.491650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.867421 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -152.239 Base-Backbone interact. energy: 0.359 local terms energy: -148.168205 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -44.746 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: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -598.347664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.347664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.348543 (E_RNA) where: Base-Base interactions energy: -444.195 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.000 local terms energy: -154.153053 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.756 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: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -546.115767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.115767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.737845 (E_RNA) where: Base-Base interactions energy: -396.777 where: short stacking energy: -148.082 Base-Backbone interact. energy: 1.518 local terms energy: -151.479781 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -42.023 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: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -513.298699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.298699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.406676 (E_RNA) where: Base-Base interactions energy: -376.039 where: short stacking energy: -140.269 Base-Backbone interact. energy: -0.260 local terms energy: -139.107807 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 2.108 (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: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -475.557050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.557050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.172642 (E_RNA) where: Base-Base interactions energy: -361.125 where: short stacking energy: -134.271 Base-Backbone interact. energy: 2.615 local terms energy: -124.662806 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 7.616 (S_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: 71 Temperature: 1.300000 Total energy: -501.796563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.796563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.499245 (E_RNA) where: Base-Base interactions energy: -376.511 where: short stacking energy: -135.647 Base-Backbone interact. energy: -0.655 local terms energy: -125.332978 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -40.029 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: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -403.217150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.217150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.615103 (E_RNA) where: Base-Base interactions energy: -300.710 where: short stacking energy: -116.353 Base-Backbone interact. energy: -0.126 local terms energy: -121.778830 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 19.398 (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: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -615.147177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.147177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.299017 (E_RNA) where: Base-Base interactions energy: -458.900 where: short stacking energy: -179.041 Base-Backbone interact. energy: -0.000 local terms energy: -156.398716 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.057 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: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -612.699006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.699006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.788383 (E_RNA) where: Base-Base interactions energy: -448.597 where: short stacking energy: -174.420 Base-Backbone interact. energy: -0.000 local terms energy: -164.191071 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -52.227 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: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -561.399871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.399871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.510057 (E_RNA) where: Base-Base interactions energy: -410.774 where: short stacking energy: -149.693 Base-Backbone interact. energy: 0.771 local terms energy: -151.507612 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -42.106 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: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -577.522534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.522534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.708710 (E_RNA) where: Base-Base interactions energy: -435.430 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.005 local terms energy: -142.292237 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -591.304765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.304765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.618229 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.238 local terms energy: -161.203024 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -49.273 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: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -547.292597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.292597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.784616 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.255 local terms energy: -141.900207 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -472.820643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.820643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.236661 (E_RNA) where: Base-Base interactions energy: -358.858 where: short stacking energy: -134.217 Base-Backbone interact. energy: 1.325 local terms energy: -123.703795 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 8.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -509.446549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.446549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.099325 (E_RNA) where: Base-Base interactions energy: -375.554 where: short stacking energy: -141.731 Base-Backbone interact. energy: 7.721 local terms energy: -143.266471 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.653 (S_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: 72 Temperature: 1.300000 Total energy: -488.952099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.952099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.790359 (E_RNA) where: Base-Base interactions energy: -357.005 where: short stacking energy: -130.238 Base-Backbone interact. energy: 0.859 local terms energy: -133.644467 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -41.537 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: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -370.133722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.133722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.390383 (E_RNA) where: Base-Base interactions energy: -288.958 where: short stacking energy: -109.557 Base-Backbone interact. energy: 0.970 local terms energy: -104.402023 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 22.257 (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: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -609.208456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.208456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.547576 (E_RNA) where: Base-Base interactions energy: -440.409 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.001 local terms energy: -169.138181 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -51.557 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: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -602.366911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.366911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.493569 (E_RNA) where: Base-Base interactions energy: -443.894 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.002 local terms energy: -158.597914 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -50.385 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: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -556.475080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.475080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.736431 (E_RNA) where: Base-Base interactions energy: -412.188 where: short stacking energy: -145.450 Base-Backbone interact. energy: -0.117 local terms energy: -144.431560 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -42.758 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: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -582.473477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.473477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.762232 (E_RNA) where: Base-Base interactions energy: -426.176 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.025 local terms energy: -156.560963 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.651 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: 73 Temperature: 1.100000 Total energy: -593.277345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.277345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.584767 (E_RNA) where: Base-Base interactions energy: -432.364 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.124 local terms energy: -161.096247 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -50.329 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: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -534.784914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.784914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.641033 (E_RNA) where: Base-Base interactions energy: -399.958 where: short stacking energy: -150.724 Base-Backbone interact. energy: -1.379 local terms energy: -134.304146 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -38.833 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: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -476.573892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.573892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.349470 (E_RNA) where: Base-Base interactions energy: -351.567 where: short stacking energy: -129.902 Base-Backbone interact. energy: 1.133 local terms energy: -131.915034 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -495.684160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.684160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.929011 (E_RNA) where: Base-Base interactions energy: -368.488 where: short stacking energy: -138.961 Base-Backbone interact. energy: 1.244 local terms energy: -130.685668 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 2.245 (S_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: 73 Temperature: 1.300000 Total energy: -517.451187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.451187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.860569 (E_RNA) where: Base-Base interactions energy: -394.323 where: short stacking energy: -148.474 Base-Backbone interact. energy: -0.809 local terms energy: -122.728241 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -41.417 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: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -386.192075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.192075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.257777 (E_RNA) where: Base-Base interactions energy: -280.144 where: short stacking energy: -114.135 Base-Backbone interact. energy: -1.350 local terms energy: -121.763461 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: 17.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -612.900596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.900596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.914714 (E_RNA) where: Base-Base interactions energy: -445.354 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.006 local terms energy: -167.555523 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -51.464 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: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -599.405749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.405749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.626066 (E_RNA) where: Base-Base interactions energy: -438.082 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.001 local terms energy: -161.543510 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -51.496 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: 74 Temperature: 1.000000 Total energy: -599.693159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.693159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.976541 (E_RNA) where: Base-Base interactions energy: -440.300 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.003 local terms energy: -159.673439 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -51.596 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: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -554.948046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.948046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.771331 (E_RNA) where: Base-Base interactions energy: -404.061 where: short stacking energy: -150.635 Base-Backbone interact. energy: -0.149 local terms energy: -151.562045 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -43.699 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: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -584.763594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.763594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.374339 (E_RNA) where: Base-Base interactions energy: -430.845 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.001 local terms energy: -154.528889 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -51.456 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: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -534.578935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.578935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.487682 (E_RNA) where: Base-Base interactions energy: -397.858 where: short stacking energy: -151.003 Base-Backbone interact. energy: 0.579 local terms energy: -138.343501 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -501.279238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.279238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.298294 (E_RNA) where: Base-Base interactions energy: -368.366 where: short stacking energy: -136.588 Base-Backbone interact. energy: 3.704 local terms energy: -137.635880 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -38.915 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: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -454.677516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.677516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.385245 (E_RNA) where: Base-Base interactions energy: -342.268 where: short stacking energy: -131.848 Base-Backbone interact. energy: -0.645 local terms energy: -120.679100 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -516.863309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.863309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.518801 (E_RNA) where: Base-Base interactions energy: -382.323 where: short stacking energy: -141.124 Base-Backbone interact. energy: -1.602 local terms energy: -133.593776 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -42.897 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: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -362.891984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.891984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.001296 (E_RNA) where: Base-Base interactions energy: -276.543 where: short stacking energy: -114.840 Base-Backbone interact. energy: -0.310 local terms energy: -104.148454 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 18.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -618.792548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.792548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.997718 (E_RNA) where: Base-Base interactions energy: -450.564 where: short stacking energy: -177.158 Base-Backbone interact. energy: -0.000 local terms energy: -168.433065 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -52.089 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: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -606.679176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.679176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.026175 (E_RNA) where: Base-Base interactions energy: -439.984 where: short stacking energy: -174.852 Base-Backbone interact. energy: -0.005 local terms energy: -167.037612 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -50.160 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: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -599.729466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.729466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.102016 (E_RNA) where: Base-Base interactions energy: -439.176 where: short stacking energy: -171.687 Base-Backbone interact. energy: -0.152 local terms energy: -160.774194 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -52.070 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: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -586.399984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.399984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.720338 (E_RNA) where: Base-Base interactions energy: -438.003 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.004 local terms energy: -148.713580 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -50.995 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: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -556.299911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.299911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.614139 (E_RNA) where: Base-Base interactions energy: -415.382 where: short stacking energy: -154.604 Base-Backbone interact. energy: 0.076 local terms energy: -141.308266 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -43.151 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: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -500.734687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.734687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.483258 (E_RNA) where: Base-Base interactions energy: -369.079 where: short stacking energy: -123.957 Base-Backbone interact. energy: 0.117 local terms energy: -132.521419 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -37.538 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: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -518.525032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.525032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.393175 (E_RNA) where: Base-Base interactions energy: -384.973 where: short stacking energy: -141.137 Base-Backbone interact. energy: 1.452 local terms energy: -136.431336 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -528.079134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.079134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.568408 (E_RNA) where: Base-Base interactions energy: -391.539 where: short stacking energy: -138.859 Base-Backbone interact. energy: -1.624 local terms energy: -135.405046 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -39.501 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: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -444.965097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.965097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.266909 (E_RNA) where: Base-Base interactions energy: -326.647 where: short stacking energy: -121.927 Base-Backbone interact. energy: -1.953 local terms energy: -122.920444 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -397.390369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.390369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.159955 (E_RNA) where: Base-Base interactions energy: -297.797 where: short stacking energy: -121.222 Base-Backbone interact. energy: -0.066 local terms energy: -116.843445 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 16.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -619.702997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.702997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.752141 (E_RNA) where: Base-Base interactions energy: -458.066 where: short stacking energy: -176.164 Base-Backbone interact. energy: -0.002 local terms energy: -161.683974 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -49.757 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: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -597.072313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.072313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.230781 (E_RNA) where: Base-Base interactions energy: -431.527 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.123 local terms energy: -165.580970 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -50.354 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: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -597.792006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.792006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.209698 (E_RNA) where: Base-Base interactions energy: -439.447 where: short stacking energy: -173.062 Base-Backbone interact. energy: -0.001 local terms energy: -158.761666 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -49.056 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: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -589.931854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.931854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.312661 (E_RNA) where: Base-Base interactions energy: -432.583 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.172 local terms energy: -158.823061 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -553.837417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.837417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.140014 (E_RNA) where: Base-Base interactions energy: -418.116 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.348 local terms energy: -135.676080 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -41.662 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: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -499.719793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.719793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.367816 (E_RNA) where: Base-Base interactions energy: -369.118 where: short stacking energy: -144.054 Base-Backbone interact. energy: 0.774 local terms energy: -134.024624 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 2.648 (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: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -533.035619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.035619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.343471 (E_RNA) where: Base-Base interactions energy: -398.450 where: short stacking energy: -153.320 Base-Backbone interact. energy: -0.307 local terms energy: -134.586909 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -43.797 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: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -499.657717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.657717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.275812 (E_RNA) where: Base-Base interactions energy: -380.308 where: short stacking energy: -134.860 Base-Backbone interact. energy: -0.686 local terms energy: -120.281679 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -452.674786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.674786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.263296 (E_RNA) where: Base-Base interactions energy: -330.385 where: short stacking energy: -121.612 Base-Backbone interact. energy: -0.784 local terms energy: -128.003812 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -388.716199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.716199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.311204 (E_RNA) where: Base-Base interactions energy: -282.819 where: short stacking energy: -107.242 Base-Backbone interact. energy: -0.610 local terms energy: -118.882362 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 13.595 (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: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -609.124020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.124020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.302714 (E_RNA) where: Base-Base interactions energy: -437.208 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.000 local terms energy: -172.094733 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -50.379 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: 77 Temperature: 0.950000 Total energy: -591.742609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.742609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.537471 (E_RNA) where: Base-Base interactions energy: -428.553 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.001 local terms energy: -163.982853 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -50.512 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: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -604.603990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.603990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.157419 (E_RNA) where: Base-Base interactions energy: -443.356 where: short stacking energy: -176.268 Base-Backbone interact. energy: -0.001 local terms energy: -161.799646 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -51.731 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: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -592.108756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.108756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.843395 (E_RNA) where: Base-Base interactions energy: -433.370 where: short stacking energy: -170.411 Base-Backbone interact. energy: 0.451 local terms energy: -159.923857 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -50.203 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: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -560.097082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.097082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.609310 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -151.834 Base-Backbone interact. energy: -0.110 local terms energy: -143.159453 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -40.955 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: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -541.193272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.193272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.289938 (E_RNA) where: Base-Base interactions energy: -413.386 where: short stacking energy: -148.358 Base-Backbone interact. energy: -1.013 local terms energy: -129.880531 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.990 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -507.886868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.886868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.525768 (E_RNA) where: Base-Base interactions energy: -366.387 where: short stacking energy: -140.516 Base-Backbone interact. energy: 0.605 local terms energy: -143.743137 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 1.639 (S_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: 77 Temperature: 1.250000 Total energy: -507.736336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.736336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.069906 (E_RNA) where: Base-Base interactions energy: -383.609 where: short stacking energy: -139.127 Base-Backbone interact. energy: 1.733 local terms energy: -126.194361 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -35.884 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: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -447.254519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.254519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.465077 (E_RNA) where: Base-Base interactions energy: -333.829 where: short stacking energy: -121.632 Base-Backbone interact. energy: -1.138 local terms energy: -119.792343 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -31.127 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -395.194840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.194840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.026367 (E_RNA) where: Base-Base interactions energy: -313.828 where: short stacking energy: -122.320 Base-Backbone interact. energy: 6.677 local terms energy: -109.808521 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 18.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.933 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -601.343199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.343199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.565132 (E_RNA) where: Base-Base interactions energy: -439.015 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.046 local terms energy: -162.504271 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -49.804 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: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -612.178592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.178592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.312937 (E_RNA) where: Base-Base interactions energy: -449.737 where: short stacking energy: -172.978 Base-Backbone interact. energy: -0.002 local terms energy: -162.573831 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -50.481 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: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -599.018776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.018776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.417875 (E_RNA) where: Base-Base interactions energy: -440.287 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.182 local terms energy: -158.949040 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -50.843 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: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -593.850741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.850741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.953304 (E_RNA) where: Base-Base interactions energy: -435.179 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.002 local terms energy: -158.772470 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -51.195 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: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -559.296790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.296790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.524973 (E_RNA) where: Base-Base interactions energy: -420.178 where: short stacking energy: -159.501 Base-Backbone interact. energy: 0.491 local terms energy: -139.838566 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -45.282 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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -552.188907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.188907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.659755 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -150.399 Base-Backbone interact. energy: -0.092 local terms energy: -143.486269 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -37.518 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: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -508.396182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.396182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.982205 (E_RNA) where: Base-Base interactions energy: -379.404 where: short stacking energy: -138.644 Base-Backbone interact. energy: 0.517 local terms energy: -130.095484 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -34.752 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: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -489.166071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.166071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.528311 (E_RNA) where: Base-Base interactions energy: -368.660 where: short stacking energy: -134.562 Base-Backbone interact. energy: 1.293 local terms energy: -125.161079 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -446.775997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.775997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.353677 (E_RNA) where: Base-Base interactions energy: -329.745 where: short stacking energy: -124.935 Base-Backbone interact. energy: 1.196 local terms energy: -128.717480 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.913 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -369.471757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.471757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.519210 (E_RNA) where: Base-Base interactions energy: -268.128 where: short stacking energy: -111.903 Base-Backbone interact. energy: 0.698 local terms energy: -118.089553 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 16.047 (S_DIST_RNA) chem. 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: -610.944926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.944926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.282706 (E_RNA) where: Base-Base interactions energy: -440.368 where: short stacking energy: -174.032 Base-Backbone interact. energy: -0.158 local terms energy: -170.757452 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -51.169 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: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -608.053415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.053415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.290344 (E_RNA) where: Base-Base interactions energy: -437.480 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.001 local terms energy: -170.809671 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -52.283 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: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -605.731356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.731356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.919987 (E_RNA) where: Base-Base interactions energy: -442.370 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.238 local terms energy: -163.311304 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -51.667 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: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -595.772418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.772418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.311830 (E_RNA) where: Base-Base interactions energy: -437.726 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.001 local terms energy: -158.584868 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -51.613 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: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -559.802231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.802231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.991890 (E_RNA) where: Base-Base interactions energy: -421.816 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.748 local terms energy: -137.427710 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -43.255 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: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -561.132443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.132443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.651939 (E_RNA) where: Base-Base interactions energy: -421.226 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.428 local terms energy: -139.997653 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -41.699 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: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -529.189253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.189253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.241608 (E_RNA) where: Base-Base interactions energy: -393.740 where: short stacking energy: -148.665 Base-Backbone interact. energy: -1.280 local terms energy: -135.222043 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 1.052 (S_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: 79 Temperature: 1.250000 Total energy: -482.524377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.524377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.528068 (E_RNA) where: Base-Base interactions energy: -349.088 where: short stacking energy: -133.148 Base-Backbone interact. energy: -0.291 local terms energy: -135.149234 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -37.056 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: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -462.832177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.832177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486917 (E_RNA) where: Base-Base interactions energy: -339.262 where: short stacking energy: -128.209 Base-Backbone interact. energy: -0.911 local terms energy: -130.314294 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -368.666239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.666239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.654846 (E_RNA) where: Base-Base interactions energy: -277.373 where: short stacking energy: -113.938 Base-Backbone interact. energy: 4.929 local terms energy: -116.211079 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: 19.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -615.939914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.939914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.165911 (E_RNA) where: Base-Base interactions energy: -448.247 where: short stacking energy: -176.036 Base-Backbone interact. energy: -0.001 local terms energy: -167.917466 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -52.141 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: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -603.669721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.669721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.035666 (E_RNA) where: Base-Base interactions energy: -442.467 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.001 local terms energy: -161.567687 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.079 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: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -597.504117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.504117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.046278 (E_RNA) where: Base-Base interactions energy: -436.681 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.009 local terms energy: -161.356895 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -48.977 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: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -588.417875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.417875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.627568 (E_RNA) where: Base-Base interactions energy: -431.967 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.003 local terms energy: -156.657670 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -52.047 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: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -567.943737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.943737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.186379 (E_RNA) where: Base-Base interactions energy: -415.707 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.293 local terms energy: -152.186422 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -44.671 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: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -542.110209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.110209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.801662 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.725 local terms energy: -133.414463 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -517.334404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.334404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.608465 (E_RNA) where: Base-Base interactions energy: -375.942 where: short stacking energy: -137.336 Base-Backbone interact. energy: 1.740 local terms energy: -144.405627 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 1.274 (S_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: 80 Temperature: 1.250000 Total energy: -506.794530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.794530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.322202 (E_RNA) where: Base-Base interactions energy: -367.186 where: short stacking energy: -140.518 Base-Backbone interact. energy: 0.256 local terms energy: -140.392960 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -41.824 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: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -459.453284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.453284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.000829 (E_RNA) where: Base-Base interactions energy: -354.232 where: short stacking energy: -135.966 Base-Backbone interact. energy: 4.663 local terms energy: -116.431362 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -373.593215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.593215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.307621 (E_RNA) where: Base-Base interactions energy: -289.988 where: short stacking energy: -108.385 Base-Backbone interact. energy: -0.129 local terms energy: -105.191136 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 21.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -604.601534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.601534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.683477 (E_RNA) where: Base-Base interactions energy: -448.921 where: short stacking energy: -174.650 Base-Backbone interact. energy: -0.001 local terms energy: -155.761742 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -48.908 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: 81 Temperature: 0.950000 Total energy: -600.536658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.536658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.775599 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.004 local terms energy: -160.014662 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -51.023 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: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -601.281715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.281715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.467618 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.002 local terms energy: -171.327324 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -50.863 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: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -566.945150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.945150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.484989 (E_RNA) where: Base-Base interactions energy: -405.619 where: short stacking energy: -149.063 Base-Backbone interact. energy: -0.303 local terms energy: -161.563915 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -44.625 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: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -582.132901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.132901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.293081 (E_RNA) where: Base-Base interactions energy: -425.591 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.009 local terms energy: -156.693311 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -49.196 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: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -547.881654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.881654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.377089 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.250 local terms energy: -138.923739 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -502.775371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.775371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.171411 (E_RNA) where: Base-Base interactions energy: -373.423 where: short stacking energy: -146.690 Base-Backbone interact. energy: -0.293 local terms energy: -132.455051 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 3.396 (S_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: 81 Temperature: 1.250000 Total energy: -497.053929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.053929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.938183 (E_RNA) where: Base-Base interactions energy: -377.301 where: short stacking energy: -139.988 Base-Backbone interact. energy: 1.878 local terms energy: -123.514465 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -473.196393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.196393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.200638 (E_RNA) where: Base-Base interactions energy: -353.700 where: short stacking energy: -131.767 Base-Backbone interact. energy: -0.943 local terms energy: -123.557227 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 5.004 (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: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -374.475480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.475480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.588333 (E_RNA) where: Base-Base interactions energy: -286.143 where: short stacking energy: -103.747 Base-Backbone interact. energy: 2.342 local terms energy: -107.787443 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -12.041 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 17.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -616.944713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.944713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.122475 (E_RNA) where: Base-Base interactions energy: -448.107 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.000 local terms energy: -169.015024 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -52.360 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: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -600.275864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.275864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.624754 (E_RNA) where: Base-Base interactions energy: -434.125 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.002 local terms energy: -166.497816 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -52.526 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: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -599.699967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.699967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.961850 (E_RNA) where: Base-Base interactions energy: -436.934 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.001 local terms energy: -163.027712 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -50.472 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: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -554.236380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.236380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.534606 (E_RNA) where: Base-Base interactions energy: -419.000 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.039 local terms energy: -135.495584 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -44.646 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: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -578.732964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.732964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.848459 (E_RNA) where: Base-Base interactions energy: -427.209 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.003 local terms energy: -152.500579 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -524.221786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.221786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.710835 (E_RNA) where: Base-Base interactions energy: -400.456 where: short stacking energy: -146.800 Base-Backbone interact. energy: -0.434 local terms energy: -123.820811 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -42.169 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -531.898779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.898779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.351813 (E_RNA) where: Base-Base interactions energy: -385.295 where: short stacking energy: -143.730 Base-Backbone interact. energy: -1.068 local terms energy: -145.988414 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -43.411 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: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -497.872046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.872046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.763535 (E_RNA) where: Base-Base interactions energy: -379.889 where: short stacking energy: -143.268 Base-Backbone interact. energy: 2.007 local terms energy: -124.880672 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -489.720131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.720131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.284566 (E_RNA) where: Base-Base interactions energy: -357.096 where: short stacking energy: -130.304 Base-Backbone interact. energy: -0.541 local terms energy: -135.647364 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -361.888124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.888124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.019406 (E_RNA) where: Base-Base interactions energy: -272.169 where: short stacking energy: -103.408 Base-Backbone interact. energy: 0.346 local terms energy: -106.586439 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 16.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -617.578011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.578011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.650797 (E_RNA) where: Base-Base interactions energy: -443.932 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.041 local terms energy: -173.677347 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -51.595 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: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -609.419989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.419989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.549234 (E_RNA) where: Base-Base interactions energy: -440.683 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.006 local terms energy: -168.860002 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -52.766 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: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -593.414901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.414901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.662599 (E_RNA) where: Base-Base interactions energy: -426.939 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.214 local terms energy: -166.509863 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.528 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: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -585.635339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.635339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.864928 (E_RNA) where: Base-Base interactions energy: -432.955 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.002 local terms energy: -153.024775 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -562.002382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.002382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.279176 (E_RNA) where: Base-Base interactions energy: -411.611 where: short stacking energy: -151.004 Base-Backbone interact. energy: 0.250 local terms energy: -150.917673 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -40.857 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: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -535.311216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.311216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.805305 (E_RNA) where: Base-Base interactions energy: -393.228 where: short stacking energy: -147.626 Base-Backbone interact. energy: 1.850 local terms energy: -144.570462 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -518.993035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.993035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.300992 (E_RNA) where: Base-Base interactions energy: -395.292 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.226 local terms energy: -123.782466 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -43.236 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: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -506.041113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.041113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.762304 (E_RNA) where: Base-Base interactions energy: -380.623 where: short stacking energy: -143.731 Base-Backbone interact. energy: 1.018 local terms energy: -129.156641 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 2.721 (S_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: 83 Temperature: 1.300000 Total energy: -502.734014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.734014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.588927 (E_RNA) where: Base-Base interactions energy: -367.841 where: short stacking energy: -127.172 Base-Backbone interact. energy: -1.183 local terms energy: -135.564781 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -378.698293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.698293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.083125 (E_RNA) where: Base-Base interactions energy: -291.267 where: short stacking energy: -109.697 Base-Backbone interact. energy: -0.587 local terms energy: -105.311796 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 18.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -610.452195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.452195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.561893 (E_RNA) where: Base-Base interactions energy: -449.114 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.122 local terms energy: -161.325925 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.981 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: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -602.667784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.667784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.808260 (E_RNA) where: Base-Base interactions energy: -437.834 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.000 local terms energy: -164.974432 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -51.166 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: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -592.289982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.289982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.904188 (E_RNA) where: Base-Base interactions energy: -438.313 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.002 local terms energy: -154.589108 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -51.598 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: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -583.643750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.643750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.876017 (E_RNA) where: Base-Base interactions energy: -430.206 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.122 local terms energy: -153.548120 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -49.398 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: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -555.083541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.083541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.620834 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -154.683 Base-Backbone interact. energy: 0.970 local terms energy: -136.773505 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -39.058 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: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -537.269619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.269619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.427724 (E_RNA) where: Base-Base interactions energy: -408.968 where: short stacking energy: -147.937 Base-Backbone interact. energy: 0.930 local terms energy: -130.458627 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -524.955318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.955318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.681359 (E_RNA) where: Base-Base interactions energy: -398.142 where: short stacking energy: -145.364 Base-Backbone interact. energy: -0.023 local terms energy: -127.515802 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -42.417 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: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -504.499606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.499606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.467289 (E_RNA) where: Base-Base interactions energy: -382.614 where: short stacking energy: -139.757 Base-Backbone interact. energy: -0.135 local terms energy: -124.717402 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 2.968 (S_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: 84 Temperature: 1.300000 Total energy: -499.257268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.257268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.624403 (E_RNA) where: Base-Base interactions energy: -377.130 where: short stacking energy: -146.329 Base-Backbone interact. energy: 0.379 local terms energy: -128.873498 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -367.822343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.822343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.333833 (E_RNA) where: Base-Base interactions energy: -268.977 where: short stacking energy: -89.218 Base-Backbone interact. energy: 4.497 local terms energy: -115.853224 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -22.487 Dist. restrs. and SS energy: 12.511 (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: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -610.629709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.629709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.888762 (E_RNA) where: Base-Base interactions energy: -444.425 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.001 local terms energy: -166.493004 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -605.559673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.559673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.796428 (E_RNA) where: Base-Base interactions energy: -441.006 where: short stacking energy: -171.265 Base-Backbone interact. energy: -0.004 local terms energy: -164.786414 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -51.265 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: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -594.965133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.965133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.307114 (E_RNA) where: Base-Base interactions energy: -441.582 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.001 local terms energy: -154.198869 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -583.720282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.720282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.219484 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.240 local terms energy: -151.854771 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -48.599 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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -572.525758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.525758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.079143 (E_RNA) where: Base-Base interactions energy: -422.375 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.059 local terms energy: -150.644384 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -44.415 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: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -548.569736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.569736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.838307 (E_RNA) where: Base-Base interactions energy: -404.624 where: short stacking energy: -150.299 Base-Backbone interact. energy: -0.204 local terms energy: -144.846269 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -537.301213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.301213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.658453 (E_RNA) where: Base-Base interactions energy: -396.997 where: short stacking energy: -151.520 Base-Backbone interact. energy: 1.067 local terms energy: -141.728845 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -37.304 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: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -497.009353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.009353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.941267 (E_RNA) where: Base-Base interactions energy: -382.471 where: short stacking energy: -141.815 Base-Backbone interact. energy: 0.811 local terms energy: -120.281793 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 4.932 (S_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: 85 Temperature: 1.300000 Total energy: -495.740666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.740666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.946557 (E_RNA) where: Base-Base interactions energy: -371.067 where: short stacking energy: -134.643 Base-Backbone interact. energy: -0.978 local terms energy: -125.614285 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -363.894955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.894955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.164927 (E_RNA) where: Base-Base interactions energy: -264.754 where: short stacking energy: -92.593 Base-Backbone interact. energy: -0.360 local terms energy: -108.050527 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 9.270 (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: 86 Temperature: 0.900000 Total energy: -614.698360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.698360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.729522 (E_RNA) where: Base-Base interactions energy: -445.303 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.001 local terms energy: -169.425923 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -51.788 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: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -601.939862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.939862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.279533 (E_RNA) where: Base-Base interactions energy: -430.806 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.005 local terms energy: -171.468167 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -51.359 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: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -578.075930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.075930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.451590 (E_RNA) where: Base-Base interactions energy: -433.156 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.002 local terms energy: -145.293513 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -48.346 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: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -595.265123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.265123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.453651 (E_RNA) where: Base-Base interactions energy: -440.923 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.002 local terms energy: -154.528152 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -48.597 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: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -543.334333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.334333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.183844 (E_RNA) where: Base-Base interactions energy: -402.597 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.222 local terms energy: -141.939396 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -556.014702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.014702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.119692 (E_RNA) where: Base-Base interactions energy: -411.109 where: short stacking energy: -157.053 Base-Backbone interact. energy: 0.753 local terms energy: -147.208478 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -511.799048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.799048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.397967 (E_RNA) where: Base-Base interactions energy: -377.379 where: short stacking energy: -142.456 Base-Backbone interact. energy: -0.443 local terms energy: -135.575740 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 1.599 (S_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: 86 Temperature: 1.250000 Total energy: -517.551969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.551969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.782206 (E_RNA) where: Base-Base interactions energy: -384.260 where: short stacking energy: -143.361 Base-Backbone interact. energy: 2.407 local terms energy: -136.929289 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -37.423 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: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -495.018443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.018443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.924180 (E_RNA) where: Base-Base interactions energy: -367.892 where: short stacking energy: -134.108 Base-Backbone interact. energy: -1.019 local terms energy: -131.012747 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -375.785754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.785754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.672609 (E_RNA) where: Base-Base interactions energy: -286.840 where: short stacking energy: -105.156 Base-Backbone interact. energy: -0.403 local terms energy: -105.430170 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 16.887 (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: 87 Temperature: 0.900000 Total energy: -605.912955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.912955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.064816 (E_RNA) where: Base-Base interactions energy: -443.476 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.002 local terms energy: -162.586774 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -52.944 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: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -589.492056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.492056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.704139 (E_RNA) where: Base-Base interactions energy: -435.647 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.001 local terms energy: -154.056802 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.698 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: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -610.973362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.973362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.084008 (E_RNA) where: Base-Base interactions energy: -442.453 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.001 local terms energy: -168.630939 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -52.250 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: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -597.167108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.167108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.366978 (E_RNA) where: Base-Base interactions energy: -433.793 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.001 local terms energy: -163.573456 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -51.041 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: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -549.917117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.917117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.269375 (E_RNA) where: Base-Base interactions energy: -408.651 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.023 local terms energy: -141.828292 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -561.344317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.344317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.470898 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.199 local terms energy: -143.109172 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -44.369 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: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -502.997373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.997373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.637760 (E_RNA) where: Base-Base interactions energy: -380.479 where: short stacking energy: -136.821 Base-Backbone interact. energy: -0.231 local terms energy: -122.927918 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -36.284 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: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -505.680395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.680395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.340241 (E_RNA) where: Base-Base interactions energy: -377.950 where: short stacking energy: -140.171 Base-Backbone interact. energy: -0.565 local terms energy: -128.824975 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -509.139948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.139948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.075257 (E_RNA) where: Base-Base interactions energy: -385.707 where: short stacking energy: -144.140 Base-Backbone interact. energy: -0.745 local terms energy: -123.622850 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -39.941 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: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -373.511974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.511974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.273617 (E_RNA) where: Base-Base interactions energy: -288.908 where: short stacking energy: -100.596 Base-Backbone interact. energy: 1.378 local terms energy: -99.744198 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 13.762 (S_DIST_RNA) chem. 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: -611.490864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.490864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.643288 (E_RNA) where: Base-Base interactions energy: -446.336 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.007 local terms energy: -165.300987 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -49.939 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: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -604.029681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.029681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.327859 (E_RNA) where: Base-Base interactions energy: -438.489 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.206 local terms energy: -165.632654 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -51.004 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: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -599.525527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.525527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.633108 (E_RNA) where: Base-Base interactions energy: -437.181 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.001 local terms energy: -162.450875 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -49.879 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: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -595.542177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.542177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.860387 (E_RNA) where: Base-Base interactions energy: -441.527 where: short stacking energy: -173.535 Base-Backbone interact. energy: -0.001 local terms energy: -154.332121 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -49.668 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: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -555.774269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.774269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.052390 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.221 local terms energy: -147.993435 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -539.742985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.742985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.965037 (E_RNA) where: Base-Base interactions energy: -402.349 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.024 local terms energy: -137.591301 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -45.770 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: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -508.982434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.982434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.042238 (E_RNA) where: Base-Base interactions energy: -377.794 where: short stacking energy: -147.923 Base-Backbone interact. energy: 2.052 local terms energy: -135.435664 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -491.800415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.800415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.700180 (E_RNA) where: Base-Base interactions energy: -383.670 where: short stacking energy: -139.403 Base-Backbone interact. energy: 7.336 local terms energy: -116.366116 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -36.352 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: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -488.098623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.098623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.539900 (E_RNA) where: Base-Base interactions energy: -377.602 where: short stacking energy: -137.135 Base-Backbone interact. energy: 2.500 local terms energy: -115.437501 where: bonds (distance) C4'-P energy: -8.876 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -375.664408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.664408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.006455 (E_RNA) where: Base-Base interactions energy: -279.590 where: short stacking energy: -107.571 Base-Backbone interact. energy: 1.129 local terms energy: -114.546211 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 15.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -610.830747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.830747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.880313 (E_RNA) where: Base-Base interactions energy: -447.991 where: short stacking energy: -175.720 Base-Backbone interact. energy: -0.000 local terms energy: -162.889061 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -50.545 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: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -598.922615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.922615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.080066 (E_RNA) where: Base-Base interactions energy: -439.417 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.123 local terms energy: -159.540031 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -48.200 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: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -596.856927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.856927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.970198 (E_RNA) where: Base-Base interactions energy: -446.568 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.041 local terms energy: -150.360799 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -49.413 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: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -567.573465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.573465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.838673 (E_RNA) where: Base-Base interactions energy: -422.763 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.166 local terms energy: -145.265700 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -586.118008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.118008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.612443 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.001 local terms energy: -157.260401 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -49.880 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: 89 Temperature: 1.150000 Total energy: -532.432671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.432671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.991486 (E_RNA) where: Base-Base interactions energy: -402.058 where: short stacking energy: -142.026 Base-Backbone interact. energy: -0.634 local terms energy: -130.299394 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -41.809 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: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -529.540236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.540236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.762361 (E_RNA) where: Base-Base interactions energy: -402.273 where: short stacking energy: -148.786 Base-Backbone interact. energy: -0.086 local terms energy: -127.403274 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -41.406 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: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -503.199606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.199606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.034120 (E_RNA) where: Base-Base interactions energy: -363.065 where: short stacking energy: -143.307 Base-Backbone interact. energy: -0.769 local terms energy: -142.199867 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -492.322968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.322968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.870999 (E_RNA) where: Base-Base interactions energy: -359.923 where: short stacking energy: -133.416 Base-Backbone interact. energy: -2.229 local terms energy: -130.902389 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -370.148558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.148558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.155778 (E_RNA) where: Base-Base interactions energy: -271.280 where: short stacking energy: -98.686 Base-Backbone interact. energy: 0.944 local terms energy: -114.820108 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 15.007 (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: 90 Temperature: 0.900000 Total energy: -612.473295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.473295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.667611 (E_RNA) where: Base-Base interactions energy: -450.210 where: short stacking energy: -176.053 Base-Backbone interact. energy: -0.000 local terms energy: -162.457382 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -49.814 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: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -615.201390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.201390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.223279 (E_RNA) where: Base-Base interactions energy: -444.902 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.001 local terms energy: -170.320662 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -51.215 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: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -594.088410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.088410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.451704 (E_RNA) where: Base-Base interactions energy: -443.590 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.001 local terms energy: -150.859872 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -50.493 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: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -578.024886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.024886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.368341 (E_RNA) where: Base-Base interactions energy: -427.716 where: short stacking energy: -166.894 Base-Backbone interact. energy: 1.064 local terms energy: -155.816717 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -583.656598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.656598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.852528 (E_RNA) where: Base-Base interactions energy: -434.730 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.240 local terms energy: -148.882118 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -47.590 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: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -514.298918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.298918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.908238 (E_RNA) where: Base-Base interactions energy: -384.569 where: short stacking energy: -147.199 Base-Backbone interact. energy: -0.572 local terms energy: -133.766685 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 4.609 (S_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: 90 Temperature: 1.200000 Total energy: -527.569961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.569961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.766242 (E_RNA) where: Base-Base interactions energy: -392.396 where: short stacking energy: -148.106 Base-Backbone interact. energy: 0.118 local terms energy: -135.488039 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -44.924 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: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -516.570781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.570781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.427979 (E_RNA) where: Base-Base interactions energy: -386.198 where: short stacking energy: -144.841 Base-Backbone interact. energy: 0.779 local terms energy: -133.009175 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -501.460120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.460120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.751559 (E_RNA) where: Base-Base interactions energy: -367.185 where: short stacking energy: -140.881 Base-Backbone interact. energy: 0.121 local terms energy: -137.974022 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -369.152585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.152585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.890873 (E_RNA) where: Base-Base interactions energy: -275.769 where: short stacking energy: -103.280 Base-Backbone interact. energy: -1.281 local terms energy: -106.841556 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 14.738 (S_DIST_RNA) chem. 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: -614.802747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.802747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.842562 (E_RNA) where: Base-Base interactions energy: -448.232 where: short stacking energy: -175.430 Base-Backbone interact. energy: -0.002 local terms energy: -166.608074 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -51.436 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: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -611.906342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.906342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.260293 (E_RNA) where: Base-Base interactions energy: -440.551 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.002 local terms energy: -171.707558 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -52.262 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: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -597.533055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.533055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.663061 (E_RNA) where: Base-Base interactions energy: -439.277 where: short stacking energy: -172.837 Base-Backbone interact. energy: -0.008 local terms energy: -158.378021 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -49.544 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: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -578.328776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.328776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.757699 (E_RNA) where: Base-Base interactions energy: -420.074 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.256 local terms energy: -158.428106 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -47.802 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: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -583.927101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.927101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.199604 (E_RNA) where: Base-Base interactions energy: -431.786 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.001 local terms energy: -152.412910 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -48.655 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: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -550.144926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.144926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.398827 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -156.847 Base-Backbone interact. energy: 0.479 local terms energy: -133.669573 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -42.827 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: 91 Temperature: 1.200000 Total energy: -514.209889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.209889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.933809 (E_RNA) where: Base-Base interactions energy: -376.226 where: short stacking energy: -141.591 Base-Backbone interact. energy: 0.882 local terms energy: -146.590035 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 7.724 (S_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: 91 Temperature: 1.250000 Total energy: -487.844229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.844229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.735275 (E_RNA) where: Base-Base interactions energy: -362.242 where: short stacking energy: -130.490 Base-Backbone interact. energy: 1.357 local terms energy: -127.850685 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -37.407 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: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -516.240738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.240738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.745127 (E_RNA) where: Base-Base interactions energy: -392.548 where: short stacking energy: -144.738 Base-Backbone interact. energy: 0.549 local terms energy: -124.746145 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -37.961 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: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -374.845311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.845311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.878897 (E_RNA) where: Base-Base interactions energy: -284.751 where: short stacking energy: -116.323 Base-Backbone interact. energy: 5.391 local terms energy: -112.326359 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 12.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.808 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -609.058009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.058009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.528883 (E_RNA) where: Base-Base interactions energy: -446.814 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.001 local terms energy: -162.714037 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -48.608 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: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -607.384791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.384791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.649504 (E_RNA) where: Base-Base interactions energy: -442.604 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.001 local terms energy: -165.045281 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -50.992 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: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -595.369451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.369451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.537472 (E_RNA) where: Base-Base interactions energy: -438.104 where: short stacking energy: -175.342 Base-Backbone interact. energy: -0.294 local terms energy: -157.138936 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -48.873 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: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -599.197315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.197315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.505638 (E_RNA) where: Base-Base interactions energy: -435.985 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.000 local terms energy: -164.643405 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -585.033709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.033709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.171389 (E_RNA) where: Base-Base interactions energy: -426.379 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.003 local terms energy: -158.789426 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -50.155 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: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -546.530459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.530459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.022956 (E_RNA) where: Base-Base interactions energy: -402.228 where: short stacking energy: -150.797 Base-Backbone interact. energy: -0.391 local terms energy: -144.404350 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -42.217 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: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -500.993515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.993515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.091071 (E_RNA) where: Base-Base interactions energy: -384.675 where: short stacking energy: -139.094 Base-Backbone interact. energy: 2.161 local terms energy: -118.576334 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -32.406 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: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -509.344920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.344920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.517488 (E_RNA) where: Base-Base interactions energy: -374.899 where: short stacking energy: -146.912 Base-Backbone interact. energy: -2.040 local terms energy: -137.578903 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 5.173 (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: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -514.597406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.597406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.266416 (E_RNA) where: Base-Base interactions energy: -385.698 where: short stacking energy: -142.225 Base-Backbone interact. energy: -0.260 local terms energy: -129.308675 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -34.616 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: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -377.890026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.890026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.117768 (E_RNA) where: Base-Base interactions energy: -295.804 where: short stacking energy: -117.419 Base-Backbone interact. energy: 3.826 local terms energy: -98.739622 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 12.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -605.960754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.960754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.021367 (E_RNA) where: Base-Base interactions energy: -441.086 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.005 local terms energy: -164.930555 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -50.521 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: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -591.888538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.888538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.955111 (E_RNA) where: Base-Base interactions energy: -432.669 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.001 local terms energy: -159.285955 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -47.430 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: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -593.055443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.055443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.234115 (E_RNA) where: Base-Base interactions energy: -439.636 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.006 local terms energy: -153.591856 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -50.514 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: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -588.234794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.234794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.430227 (E_RNA) where: Base-Base interactions energy: -429.432 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.001 local terms energy: -158.996493 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.386 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: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -589.102862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.102862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.463721 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.001 local terms energy: -163.926387 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -49.402 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: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -542.483678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.483678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.092348 (E_RNA) where: Base-Base interactions energy: -406.226 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.021 local terms energy: -136.846014 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -41.347 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: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -502.615215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.615215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.222663 (E_RNA) where: Base-Base interactions energy: -380.937 where: short stacking energy: -136.648 Base-Backbone interact. energy: 2.641 local terms energy: -125.751391 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -519.105056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.105056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.891964 (E_RNA) where: Base-Base interactions energy: -392.623 where: short stacking energy: -143.152 Base-Backbone interact. energy: 1.834 local terms energy: -129.102721 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.787 (S_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: 93 Temperature: 1.300000 Total energy: -507.098717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.098717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.463267 (E_RNA) where: Base-Base interactions energy: -377.105 where: short stacking energy: -142.926 Base-Backbone interact. energy: 0.028 local terms energy: -133.385620 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -369.539375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.539375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.062672 (E_RNA) where: Base-Base interactions energy: -268.781 where: short stacking energy: -98.534 Base-Backbone interact. energy: 1.592 local terms energy: -115.873540 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 13.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -602.624887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.624887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.874621 (E_RNA) where: Base-Base interactions energy: -440.853 where: short stacking energy: -169.984 Base-Backbone interact. energy: -0.000 local terms energy: -162.021035 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -50.041 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: 94 Temperature: 0.950000 Total energy: -603.919584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.919584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.953163 (E_RNA) where: Base-Base interactions energy: -445.842 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.007 local terms energy: -158.103980 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -49.367 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: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -597.757707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.757707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.079357 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.018 local terms energy: -165.404449 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.703 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: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -589.069301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.069301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.317658 (E_RNA) where: Base-Base interactions energy: -434.441 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.001 local terms energy: -154.875792 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -52.198 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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -589.219603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.219603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.271929 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.048 local terms energy: -154.530452 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -48.426 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: 94 Temperature: 1.150000 Total energy: -545.042156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.042156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.427753 (E_RNA) where: Base-Base interactions energy: -403.070 where: short stacking energy: -151.969 Base-Backbone interact. energy: -0.236 local terms energy: -142.122039 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -42.794 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: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -511.615921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.615921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.993110 (E_RNA) where: Base-Base interactions energy: -377.973 where: short stacking energy: -137.881 Base-Backbone interact. energy: -0.390 local terms energy: -133.629534 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -39.670 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: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -484.367853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.367853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.797217 (E_RNA) where: Base-Base interactions energy: -373.841 where: short stacking energy: -129.665 Base-Backbone interact. energy: 0.064 local terms energy: -111.020439 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -34.669 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: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -494.393650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.393650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.444513 (E_RNA) where: Base-Base interactions energy: -374.473 where: short stacking energy: -137.907 Base-Backbone interact. energy: 1.418 local terms energy: -124.389732 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -351.650921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.650921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.556197 (E_RNA) where: Base-Base interactions energy: -261.074 where: short stacking energy: -96.060 Base-Backbone interact. energy: -0.778 local terms energy: -104.226796 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 13.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -604.344756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.344756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.556965 (E_RNA) where: Base-Base interactions energy: -440.696 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.000 local terms energy: -163.860934 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -48.356 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: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -604.231743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.231743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.529150 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.241 local terms energy: -164.438515 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -50.956 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: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -596.197249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.197249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.440797 (E_RNA) where: Base-Base interactions energy: -436.539 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.002 local terms energy: -159.900100 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -46.824 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: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -588.687262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.687262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.161672 (E_RNA) where: Base-Base interactions energy: -442.052 where: short stacking energy: -172.254 Base-Backbone interact. energy: -0.003 local terms energy: -147.107641 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -49.475 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: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -595.287242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.287242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.505631 (E_RNA) where: Base-Base interactions energy: -438.355 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.002 local terms energy: -157.148476 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -50.493 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: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -539.205088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.205088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.906333 (E_RNA) where: Base-Base interactions energy: -400.569 where: short stacking energy: -155.197 Base-Backbone interact. energy: 0.348 local terms energy: -139.684857 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -41.272 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: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -509.647266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.647266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.554449 (E_RNA) where: Base-Base interactions energy: -370.262 where: short stacking energy: -132.354 Base-Backbone interact. energy: -0.403 local terms energy: -142.889232 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -500.244379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.244379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.855328 (E_RNA) where: Base-Base interactions energy: -372.231 where: short stacking energy: -139.487 Base-Backbone interact. energy: -2.038 local terms energy: -130.587269 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -495.702776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.702776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.945820 (E_RNA) where: Base-Base interactions energy: -359.809 where: short stacking energy: -140.637 Base-Backbone interact. energy: -0.792 local terms energy: -138.344635 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -361.518593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.518593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.267995 (E_RNA) where: Base-Base interactions energy: -270.651 where: short stacking energy: -103.193 Base-Backbone interact. energy: -0.416 local terms energy: -104.201486 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 13.749 (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: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -618.341798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.341798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.380371 (E_RNA) where: Base-Base interactions energy: -452.664 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.002 local terms energy: -165.714253 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -52.698 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: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -609.278146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.278146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.552840 (E_RNA) where: Base-Base interactions energy: -447.175 where: short stacking energy: -174.709 Base-Backbone interact. energy: -0.002 local terms energy: -162.376336 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -47.835 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: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -593.443035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.443035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.751907 (E_RNA) where: Base-Base interactions energy: -433.530 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.016 local terms energy: -160.205302 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.810 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: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -589.098636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.098636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.203125 (E_RNA) where: Base-Base interactions energy: -443.429 where: short stacking energy: -171.445 Base-Backbone interact. energy: -0.591 local terms energy: -145.183837 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -48.702 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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -586.332648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.332648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.661681 (E_RNA) where: Base-Base interactions energy: -429.208 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.414 local terms energy: -157.040210 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -50.979 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: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -530.876629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.876629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.791963 (E_RNA) where: Base-Base interactions energy: -382.615 where: short stacking energy: -145.302 Base-Backbone interact. energy: -0.001 local terms energy: -149.175697 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -41.501 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: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -514.276979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.276979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.837355 (E_RNA) where: Base-Base interactions energy: -382.997 where: short stacking energy: -136.875 Base-Backbone interact. energy: -1.314 local terms energy: -130.525969 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -38.043 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: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -492.427559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.427559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.224734 (E_RNA) where: Base-Base interactions energy: -370.387 where: short stacking energy: -136.286 Base-Backbone interact. energy: -1.685 local terms energy: -124.574191 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -490.778022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.778022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.943324 (E_RNA) where: Base-Base interactions energy: -366.241 where: short stacking energy: -133.180 Base-Backbone interact. energy: 1.502 local terms energy: -129.204602 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -361.631754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.631754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.876771 (E_RNA) where: Base-Base interactions energy: -273.750 where: short stacking energy: -102.810 Base-Backbone interact. energy: 6.359 local terms energy: -107.485941 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 13.245 (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: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -609.790338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.790338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.972025 (E_RNA) where: Base-Base interactions energy: -442.408 where: short stacking energy: -173.237 Base-Backbone interact. energy: -0.004 local terms energy: -167.579968 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -597.510912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.510912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.880432 (E_RNA) where: Base-Base interactions energy: -441.127 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.001 local terms energy: -156.752895 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -50.483 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: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -587.672079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.672079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.230636 (E_RNA) where: Base-Base interactions energy: -437.625 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.216 local terms energy: -150.390430 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -48.860 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: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -581.110504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.110504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.472135 (E_RNA) where: Base-Base interactions energy: -433.616 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.000 local terms energy: -147.855252 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -47.645 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: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -584.953728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.953728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.086876 (E_RNA) where: Base-Base interactions energy: -434.154 where: short stacking energy: -169.708 Base-Backbone interact. energy: -0.041 local terms energy: -150.891692 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.153 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: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -528.719312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.719312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.961843 (E_RNA) where: Base-Base interactions energy: -393.539 where: short stacking energy: -138.813 Base-Backbone interact. energy: -1.007 local terms energy: -134.416610 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -40.994 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: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -501.110394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.110394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.322410 (E_RNA) where: Base-Base interactions energy: -375.083 where: short stacking energy: -137.438 Base-Backbone interact. energy: 0.654 local terms energy: -128.893156 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 2.212 (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: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -504.115406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.115406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.847233 (E_RNA) where: Base-Base interactions energy: -379.551 where: short stacking energy: -136.828 Base-Backbone interact. energy: 1.544 local terms energy: -126.840206 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -39.196 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: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -486.799138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.799138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.431017 (E_RNA) where: Base-Base interactions energy: -384.163 where: short stacking energy: -139.517 Base-Backbone interact. energy: -0.342 local terms energy: -105.283384 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -365.235113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.235113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.859362 (E_RNA) where: Base-Base interactions energy: -276.648 where: short stacking energy: -106.800 Base-Backbone interact. energy: 7.375 local terms energy: -107.586186 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 11.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -597.515912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.515912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.755637 (E_RNA) where: Base-Base interactions energy: -439.014 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.143 local terms energy: -159.000031 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -602.005256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.005256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.135139 (E_RNA) where: Base-Base interactions energy: -441.658 where: short stacking energy: -174.462 Base-Backbone interact. energy: -0.002 local terms energy: -160.475750 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -49.151 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: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -592.811274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.992757 (E_RNA) where: Base-Base interactions energy: -432.655 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.042 local terms energy: -160.295697 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -49.192 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: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -584.537820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.537820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.913439 (E_RNA) where: Base-Base interactions energy: -426.836 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.001 local terms energy: -158.075977 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -49.919 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: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -580.122205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.122205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.167610 (E_RNA) where: Base-Base interactions energy: -433.366 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.010 local terms energy: -146.791697 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -49.897 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: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -539.570954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.570954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.125037 (E_RNA) where: Base-Base interactions energy: -401.796 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.008 local terms energy: -138.321235 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -41.050 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: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -512.520293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.520293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.241850 (E_RNA) where: Base-Base interactions energy: -373.274 where: short stacking energy: -138.103 Base-Backbone interact. energy: 1.150 local terms energy: -144.117473 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 3.722 (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: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -485.187520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.187520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.406344 (E_RNA) where: Base-Base interactions energy: -352.515 where: short stacking energy: -134.327 Base-Backbone interact. energy: -0.475 local terms energy: -134.416143 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -39.332 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: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -500.794661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.794661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.327788 (E_RNA) where: Base-Base interactions energy: -382.344 where: short stacking energy: -143.169 Base-Backbone interact. energy: -0.468 local terms energy: -121.516349 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 3.533 (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: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -369.514883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.514883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.932201 (E_RNA) where: Base-Base interactions energy: -272.108 where: short stacking energy: -100.784 Base-Backbone interact. energy: 1.209 local terms energy: -103.277357 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -603.091096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.091096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.195390 (E_RNA) where: Base-Base interactions energy: -439.030 where: short stacking energy: -174.528 Base-Backbone interact. energy: -0.004 local terms energy: -164.161788 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -47.644 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: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -597.734597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.734597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.894946 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -163.474 Base-Backbone interact. energy: 0.153 local terms energy: -167.410929 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -51.249 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: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -588.338386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.338386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.453607 (E_RNA) where: Base-Base interactions energy: -436.313 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.002 local terms energy: -152.139065 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -48.606 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: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -589.488428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.488428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.628075 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.001 local terms energy: -158.072868 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -51.413 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: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -586.645853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.645853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.071994 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.001 local terms energy: -158.528916 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -49.090 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: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -524.700213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.700213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.526866 (E_RNA) where: Base-Base interactions energy: -391.798 where: short stacking energy: -141.431 Base-Backbone interact. energy: -0.024 local terms energy: -133.704865 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -43.089 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: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -517.343930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.343930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.333921 (E_RNA) where: Base-Base interactions energy: -376.607 where: short stacking energy: -139.380 Base-Backbone interact. energy: -1.921 local terms energy: -141.805649 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 2.990 (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: 99 Temperature: 1.250000 Total energy: -525.581107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.581107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.125120 (E_RNA) where: Base-Base interactions energy: -389.957 where: short stacking energy: -141.137 Base-Backbone interact. energy: -0.656 local terms energy: -135.852032 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -484.581925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.581925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.302889 (E_RNA) where: Base-Base interactions energy: -347.790 where: short stacking energy: -125.167 Base-Backbone interact. energy: -1.016 local terms energy: -137.496822 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -368.664339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.664339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.234549 (E_RNA) where: Base-Base interactions energy: -256.267 where: short stacking energy: -101.406 Base-Backbone interact. energy: -0.799 local terms energy: -131.168752 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 19.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -605.593654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.593654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.767563 (E_RNA) where: Base-Base interactions energy: -450.693 where: short stacking energy: -174.351 Base-Backbone interact. energy: -0.002 local terms energy: -155.072586 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.080 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: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -596.043509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.043509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.157489 (E_RNA) where: Base-Base interactions energy: -436.665 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.592 local terms energy: -158.899970 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.625 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: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -593.219903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.219903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.531482 (E_RNA) where: Base-Base interactions energy: -434.119 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.413 local terms energy: -158.999236 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.403 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: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -577.288491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.288491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.502826 (E_RNA) where: Base-Base interactions energy: -431.365 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.022 local terms energy: -146.115472 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -47.273 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: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -584.322811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.322811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.579920 (E_RNA) where: Base-Base interactions energy: -429.652 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.161 local terms energy: -154.766913 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.590 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: 100 Temperature: 1.150000 Total energy: -540.147384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.147384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.382647 (E_RNA) where: Base-Base interactions energy: -400.974 where: short stacking energy: -149.453 Base-Backbone interact. energy: 0.529 local terms energy: -139.938322 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -40.964 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: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -531.293886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.293886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.212875 (E_RNA) where: Base-Base interactions energy: -393.020 where: short stacking energy: -145.066 Base-Backbone interact. energy: 1.159 local terms energy: -140.351231 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -39.701 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: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -524.454669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.454669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.068601 (E_RNA) where: Base-Base interactions energy: -387.716 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.523 local terms energy: -136.887441 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -482.411488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.411488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.886595 (E_RNA) where: Base-Base interactions energy: -352.430 where: short stacking energy: -126.890 Base-Backbone interact. energy: -0.006 local terms energy: -131.450733 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -380.985329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.985329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.599179 (E_RNA) where: Base-Base interactions energy: -285.804 where: short stacking energy: -104.421 Base-Backbone interact. energy: 8.770 local terms energy: -110.565174 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 6.614 (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: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -608.375158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.375158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.525389 (E_RNA) where: Base-Base interactions energy: -448.498 where: short stacking energy: -177.535 Base-Backbone interact. energy: -0.041 local terms energy: -159.986030 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -48.062 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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -598.193215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.193215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.272267 (E_RNA) where: Base-Base interactions energy: -450.393 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.568 local terms energy: -147.310518 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -49.244 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: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -593.663235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.663235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.941346 (E_RNA) where: Base-Base interactions energy: -434.651 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.174 local terms energy: -159.116553 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -51.698 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: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -583.388859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.388859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.064827 (E_RNA) where: Base-Base interactions energy: -423.378 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.165 local terms energy: -160.522008 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -50.731 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: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -583.453953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.453953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.567785 (E_RNA) where: Base-Base interactions energy: -436.096 where: short stacking energy: -173.585 Base-Backbone interact. energy: -0.003 local terms energy: -147.468978 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -49.903 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: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -534.967512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.967512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.316770 (E_RNA) where: Base-Base interactions energy: -392.644 where: short stacking energy: -136.039 Base-Backbone interact. energy: -1.112 local terms energy: -141.561026 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -40.306 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: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -520.533250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.533250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.933923 (E_RNA) where: Base-Base interactions energy: -392.117 where: short stacking energy: -149.435 Base-Backbone interact. energy: -0.147 local terms energy: -128.670188 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -38.972 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: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -531.037023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.037023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.404080 (E_RNA) where: Base-Base interactions energy: -388.667 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.522 local terms energy: -142.215691 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -42.917 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: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -483.200722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.200722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.324552 (E_RNA) where: Base-Base interactions energy: -361.176 where: short stacking energy: -133.706 Base-Backbone interact. energy: -0.163 local terms energy: -122.986032 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -39.020 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: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -431.171306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.171306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.655504 (E_RNA) where: Base-Base interactions energy: -317.161 where: short stacking energy: -114.754 Base-Backbone interact. energy: -0.141 local terms energy: -119.353506 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 5.484 (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: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -605.815864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.815864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.987388 (E_RNA) where: Base-Base interactions energy: -448.075 where: short stacking energy: -173.600 Base-Backbone interact. energy: -0.002 local terms energy: -157.910447 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -49.270 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: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -590.831148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.831148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.048437 (E_RNA) where: Base-Base interactions energy: -437.770 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.001 local terms energy: -153.277629 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.501 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: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -589.731823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.731823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.780692 (E_RNA) where: Base-Base interactions energy: -443.831 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.003 local terms energy: -145.946586 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -49.494 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: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -582.679232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.679232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.954908 (E_RNA) where: Base-Base interactions energy: -421.404 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.001 local terms energy: -161.549556 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.085 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: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -580.009967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.009967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.229324 (E_RNA) where: Base-Base interactions energy: -427.850 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.006 local terms energy: -152.372742 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -51.536 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: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -537.005631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.005631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.352277 (E_RNA) where: Base-Base interactions energy: -410.507 where: short stacking energy: -157.773 Base-Backbone interact. energy: 1.312 local terms energy: -128.156882 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -40.936 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: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -537.207076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.207076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.034696 (E_RNA) where: Base-Base interactions energy: -396.015 where: short stacking energy: -143.484 Base-Backbone interact. energy: -0.735 local terms energy: -141.284575 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -41.941 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: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -536.711636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.711636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.998703 (E_RNA) where: Base-Base interactions energy: -416.783 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.080 local terms energy: -120.135832 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -43.265 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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -474.762108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.762108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.843518 (E_RNA) where: Base-Base interactions energy: -362.978 where: short stacking energy: -136.638 Base-Backbone interact. energy: -0.078 local terms energy: -116.787110 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -462.123978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.123978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.400165 (E_RNA) where: Base-Base interactions energy: -351.308 where: short stacking energy: -134.951 Base-Backbone interact. energy: 1.128 local terms energy: -119.219982 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 7.276 (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: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -615.505019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.505019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.769415 (E_RNA) where: Base-Base interactions energy: -446.427 where: short stacking energy: -177.190 Base-Backbone interact. energy: -0.001 local terms energy: -169.341422 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -50.189 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: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -603.340264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.340264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.464652 (E_RNA) where: Base-Base interactions energy: -437.588 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.001 local terms energy: -165.875812 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -50.456 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: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -600.028707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.028707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.154243 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.002 local terms energy: -162.434172 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -51.675 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: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -579.653014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.653014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.089016 (E_RNA) where: Base-Base interactions energy: -435.869 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.075 local terms energy: -144.144515 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -49.118 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: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -587.593714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.593714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.988974 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.004 local terms energy: -155.144112 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -48.738 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: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -522.193333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.193333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.599233 (E_RNA) where: Base-Base interactions energy: -382.594 where: short stacking energy: -144.559 Base-Backbone interact. energy: -0.357 local terms energy: -140.415914 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -506.116756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.116756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.108411 (E_RNA) where: Base-Base interactions energy: -386.835 where: short stacking energy: -141.443 Base-Backbone interact. energy: -0.634 local terms energy: -119.639690 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -38.270 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: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -536.258237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.258237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.863798 (E_RNA) where: Base-Base interactions energy: -405.726 where: short stacking energy: -152.173 Base-Backbone interact. energy: 0.174 local terms energy: -131.311861 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -41.865 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: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -493.874178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.874178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.057514 (E_RNA) where: Base-Base interactions energy: -369.216 where: short stacking energy: -142.084 Base-Backbone interact. energy: 0.368 local terms energy: -127.209946 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -462.043368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.043368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.436406 (E_RNA) where: Base-Base interactions energy: -351.032 where: short stacking energy: -129.542 Base-Backbone interact. energy: 1.650 local terms energy: -116.053895 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 3.393 (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: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -615.882094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.882094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.925301 (E_RNA) where: Base-Base interactions energy: -446.229 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.001 local terms energy: -169.695323 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -51.132 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: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -599.267250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.267250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.446365 (E_RNA) where: Base-Base interactions energy: -444.404 where: short stacking energy: -175.597 Base-Backbone interact. energy: -0.000 local terms energy: -155.042361 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -46.898 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -596.348717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.348717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.530879 (E_RNA) where: Base-Base interactions energy: -437.255 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.211 local terms energy: -159.064214 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.376 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: 104 Temperature: 1.050000 Total energy: -588.352571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.352571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.665318 (E_RNA) where: Base-Base interactions energy: -430.954 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.001 local terms energy: -157.769007 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -579.307068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.307068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.664218 (E_RNA) where: Base-Base interactions energy: -431.988 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.002 local terms energy: -147.674717 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -50.812 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: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -535.265018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.265018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.499001 (E_RNA) where: Base-Base interactions energy: -392.509 where: short stacking energy: -140.937 Base-Backbone interact. energy: 0.141 local terms energy: -143.131706 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -40.524 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: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -555.874791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.874791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.987113 (E_RNA) where: Base-Base interactions energy: -420.849 where: short stacking energy: -159.371 Base-Backbone interact. energy: 0.071 local terms energy: -135.209607 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -43.432 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: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -532.900975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.900975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.050331 (E_RNA) where: Base-Base interactions energy: -404.351 where: short stacking energy: -147.557 Base-Backbone interact. energy: -0.737 local terms energy: -127.962459 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -40.711 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: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -472.393683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.393683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.382935 (E_RNA) where: Base-Base interactions energy: -341.967 where: short stacking energy: -129.590 Base-Backbone interact. energy: -0.484 local terms energy: -134.931576 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 4.989 (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: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -457.437312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.437312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.479922 (E_RNA) where: Base-Base interactions energy: -332.464 where: short stacking energy: -119.642 Base-Backbone interact. energy: -0.044 local terms energy: -125.971762 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -35.240 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: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -603.363941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.363941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.950329 (E_RNA) where: Base-Base interactions energy: -438.541 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.000 local terms energy: -165.409456 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -48.498 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: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -597.277236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.277236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.423392 (E_RNA) where: Base-Base interactions energy: -432.994 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.000 local terms energy: -164.428818 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -50.112 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: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -593.429692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.429692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.135775 (E_RNA) where: Base-Base interactions energy: -428.108 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.002 local terms energy: -166.026392 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -51.198 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: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -587.531723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.531723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.701293 (E_RNA) where: Base-Base interactions energy: -435.659 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.252 local terms energy: -151.789807 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -50.022 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: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -580.363937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.363937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.748485 (E_RNA) where: Base-Base interactions energy: -431.766 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.000 local terms energy: -148.982284 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -49.820 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: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -571.012953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.012953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.329447 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.019 local terms energy: -151.771551 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -45.166 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: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -518.734282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.734282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.414424 (E_RNA) where: Base-Base interactions energy: -391.733 where: short stacking energy: -145.998 Base-Backbone interact. energy: 0.644 local terms energy: -128.325543 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -37.523 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: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -523.633628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.633628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.271575 (E_RNA) where: Base-Base interactions energy: -383.995 where: short stacking energy: -144.525 Base-Backbone interact. energy: -0.510 local terms energy: -140.766327 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 1.638 (S_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: 105 Temperature: 1.300000 Total energy: -463.182598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.182598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.558998 (E_RNA) where: Base-Base interactions energy: -340.305 where: short stacking energy: -120.224 Base-Backbone interact. energy: -0.513 local terms energy: -123.741049 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -498.481741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.481741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.122521 (E_RNA) where: Base-Base interactions energy: -374.416 where: short stacking energy: -142.909 Base-Backbone interact. energy: 4.992 local terms energy: -133.698531 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. 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: -607.951167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.951167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.406450 (E_RNA) where: Base-Base interactions energy: -445.127 where: short stacking energy: -177.696 Base-Backbone interact. energy: -0.000 local terms energy: -163.278691 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.324 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: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -605.256673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.256673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.466267 (E_RNA) where: Base-Base interactions energy: -445.588 where: short stacking energy: -174.323 Base-Backbone interact. energy: -0.404 local terms energy: -159.473958 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -51.544 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: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -612.809738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.809738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.051891 (E_RNA) where: Base-Base interactions energy: -442.384 where: short stacking energy: -172.189 Base-Backbone interact. energy: -0.001 local terms energy: -170.667181 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -51.037 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: 106 Temperature: 1.050000 Total energy: -583.751398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.751398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.023565 (E_RNA) where: Base-Base interactions energy: -427.587 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.008 local terms energy: -156.428961 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -48.873 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: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -575.564253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.564253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.702950 (E_RNA) where: Base-Base interactions energy: -428.167 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.335 local terms energy: -147.200322 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -45.351 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: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -586.399288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.399288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.647272 (E_RNA) where: Base-Base interactions energy: -433.091 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.001 local terms energy: -153.555550 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -47.971 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: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -521.753417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.753417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.278471 (E_RNA) where: Base-Base interactions energy: -387.050 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.542 local terms energy: -135.687155 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -40.944 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: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -504.830724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.830724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.274772 (E_RNA) where: Base-Base interactions energy: -374.178 where: short stacking energy: -132.009 Base-Backbone interact. energy: 2.811 local terms energy: -135.907846 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -505.090879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.090879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.363950 (E_RNA) where: Base-Base interactions energy: -364.525 where: short stacking energy: -135.564 Base-Backbone interact. energy: 1.058 local terms energy: -142.896882 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -447.974587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.974587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.965759 (E_RNA) where: Base-Base interactions energy: -337.256 where: short stacking energy: -125.941 Base-Backbone interact. energy: -0.154 local terms energy: -113.555314 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 2.991 (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: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -606.371223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.371223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.747125 (E_RNA) where: Base-Base interactions energy: -442.875 where: short stacking energy: -171.572 Base-Backbone interact. energy: -0.001 local terms energy: -163.870903 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -50.171 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: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -604.418299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.418299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.765751 (E_RNA) where: Base-Base interactions energy: -439.566 where: short stacking energy: -174.209 Base-Backbone interact. energy: -0.001 local terms energy: -165.199432 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -51.888 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: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -599.811188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.811188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.043598 (E_RNA) where: Base-Base interactions energy: -439.068 where: short stacking energy: -173.688 Base-Backbone interact. energy: -0.000 local terms energy: -160.974898 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -51.382 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: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -593.651241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.651241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.730022 (E_RNA) where: Base-Base interactions energy: -434.250 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.249 local terms energy: -159.230928 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -45.890 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: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -586.926753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.926753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.225577 (E_RNA) where: Base-Base interactions energy: -432.182 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.002 local terms energy: -155.949634 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -574.044394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.044394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.217499 (E_RNA) where: Base-Base interactions energy: -429.380 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.001 local terms energy: -144.835852 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -50.664 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: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -526.004546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.004546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.073089 (E_RNA) where: Base-Base interactions energy: -389.760 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.274 local terms energy: -137.039779 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -41.938 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: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -512.010601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.010601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.790531 (E_RNA) where: Base-Base interactions energy: -382.010 where: short stacking energy: -144.397 Base-Backbone interact. energy: 0.728 local terms energy: -133.508235 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -489.878208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.878208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.793948 (E_RNA) where: Base-Base interactions energy: -349.212 where: short stacking energy: -130.254 Base-Backbone interact. energy: -0.312 local terms energy: -145.269021 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 4.916 (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: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -448.917721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.917721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.957196 (E_RNA) where: Base-Base interactions energy: -324.116 where: short stacking energy: -113.955 Base-Backbone interact. energy: 0.632 local terms energy: -127.473688 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 2.039 (S_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: 108 Temperature: 0.900000 Total energy: -616.961003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.961003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.168071 (E_RNA) where: Base-Base interactions energy: -446.483 where: short stacking energy: -175.325 Base-Backbone interact. energy: -0.007 local terms energy: -170.678106 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -50.988 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: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -604.443880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.443880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.540104 (E_RNA) where: Base-Base interactions energy: -441.869 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.002 local terms energy: -162.668769 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -49.108 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: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -590.169729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.169729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.344815 (E_RNA) where: Base-Base interactions energy: -438.747 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.043 local terms energy: -151.554717 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -51.839 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: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -573.258584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.258584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.639042 (E_RNA) where: Base-Base interactions energy: -422.615 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.180 local terms energy: -150.843835 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -44.915 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: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -583.041018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.041018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.608080 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.001 local terms energy: -154.220732 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -47.792 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: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -576.495280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.495280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.717010 (E_RNA) where: Base-Base interactions energy: -424.931 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.048 local terms energy: -151.738624 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -47.917 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: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -523.773651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.773651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.439954 (E_RNA) where: Base-Base interactions energy: -385.493 where: short stacking energy: -143.195 Base-Backbone interact. energy: 2.007 local terms energy: -140.954763 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.666 (S_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: 108 Temperature: 1.250000 Total energy: -538.315633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.315633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.050812 (E_RNA) where: Base-Base interactions energy: -411.193 where: short stacking energy: -153.548 Base-Backbone interact. energy: 0.695 local terms energy: -128.553315 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -40.048 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: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -496.055113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.055113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.484509 (E_RNA) where: Base-Base interactions energy: -380.216 where: short stacking energy: -141.977 Base-Backbone interact. energy: 2.379 local terms energy: -118.647454 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -37.510 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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -444.167220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.167220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.232882 (E_RNA) where: Base-Base interactions energy: -328.885 where: short stacking energy: -111.107 Base-Backbone interact. energy: 1.398 local terms energy: -121.745351 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 5.066 (S_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: 109 Temperature: 0.900000 Total energy: -611.105584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.105584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.393519 (E_RNA) where: Base-Base interactions energy: -448.638 where: short stacking energy: -171.588 Base-Backbone interact. energy: -0.575 local terms energy: -162.180143 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -53.073 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: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -600.355989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.355989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.706406 (E_RNA) where: Base-Base interactions energy: -441.471 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.001 local terms energy: -159.233787 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -50.096 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: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -601.263711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.263711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.566586 (E_RNA) where: Base-Base interactions energy: -438.986 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.291 local terms energy: -162.289647 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.654 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: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -594.695180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.695180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.894560 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.007 local terms energy: -161.670512 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -567.593331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.593331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.804328 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.344 local terms energy: -151.009199 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -42.586 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: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -568.861915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.861915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.208411 (E_RNA) where: Base-Base interactions energy: -415.269 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.022 local terms energy: -153.916920 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -49.910 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: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -533.316962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.316962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.771412 (E_RNA) where: Base-Base interactions energy: -394.896 where: short stacking energy: -151.017 Base-Backbone interact. energy: 3.689 local terms energy: -143.011154 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -531.945391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.945391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.271837 (E_RNA) where: Base-Base interactions energy: -390.561 where: short stacking energy: -151.030 Base-Backbone interact. energy: -0.050 local terms energy: -141.661109 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -45.467 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: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -505.580705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.580705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.542372 (E_RNA) where: Base-Base interactions energy: -374.314 where: short stacking energy: -134.869 Base-Backbone interact. energy: -0.120 local terms energy: -132.108016 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -41.271 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: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -472.448380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.448380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.906404 (E_RNA) where: Base-Base interactions energy: -347.036 where: short stacking energy: -138.603 Base-Backbone interact. energy: -0.573 local terms energy: -128.297145 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -34.089 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: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -603.505078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.505078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.779592 (E_RNA) where: Base-Base interactions energy: -438.452 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.045 local terms energy: -165.282519 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -51.461 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: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -610.810680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.810680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.842261 (E_RNA) where: Base-Base interactions energy: -441.120 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.003 local terms energy: -169.719807 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -52.050 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: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -592.520341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.520341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.753391 (E_RNA) where: Base-Base interactions energy: -424.075 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.157 local terms energy: -169.305866 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -592.647896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.647896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.018075 (E_RNA) where: Base-Base interactions energy: -442.718 where: short stacking energy: -174.212 Base-Backbone interact. energy: -0.005 local terms energy: -150.295994 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -49.206 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: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -580.187390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.187390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.607231 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.004 local terms energy: -158.948266 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -49.223 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -569.647678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.647678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.964782 (E_RNA) where: Base-Base interactions energy: -419.051 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.810 local terms energy: -150.103282 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -47.776 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: 110 Temperature: 1.200000 Total energy: -521.899171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.899171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.741367 (E_RNA) where: Base-Base interactions energy: -393.095 where: short stacking energy: -144.897 Base-Backbone interact. energy: 2.542 local terms energy: -132.188971 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -39.233 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: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -491.535617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.535617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.088641 (E_RNA) where: Base-Base interactions energy: -357.406 where: short stacking energy: -135.418 Base-Backbone interact. energy: -0.780 local terms energy: -135.903381 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 2.553 (S_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: 110 Temperature: 1.300000 Total energy: -487.535172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.535172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.671653 (E_RNA) where: Base-Base interactions energy: -361.144 where: short stacking energy: -130.284 Base-Backbone interact. energy: 1.489 local terms energy: -129.016260 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -34.954 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: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -490.632153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.632153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.680262 (E_RNA) where: Base-Base interactions energy: -359.428 where: short stacking energy: -128.001 Base-Backbone interact. energy: -0.408 local terms energy: -131.844264 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -38.619 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: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -610.286636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.286636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.453513 (E_RNA) where: Base-Base interactions energy: -441.750 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.005 local terms energy: -168.698211 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -52.067 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: 111 Temperature: 0.950000 Total energy: -602.486796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.486796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.647069 (E_RNA) where: Base-Base interactions energy: -439.554 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.005 local terms energy: -163.088100 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -52.246 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: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -601.872023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.872023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.035634 (E_RNA) where: Base-Base interactions energy: -437.033 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.008 local terms energy: -164.995204 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -50.059 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: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -592.106216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.106216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.301270 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.002 local terms energy: -156.322916 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.647 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: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -579.086219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.086219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.315624 (E_RNA) where: Base-Base interactions energy: -432.987 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.001 local terms energy: -146.328169 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -50.902 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: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -540.860866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.860866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.366412 (E_RNA) where: Base-Base interactions energy: -404.170 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.668 local terms energy: -136.527974 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -44.506 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: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -553.945552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.945552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.596493 (E_RNA) where: Base-Base interactions energy: -413.535 where: short stacking energy: -155.990 Base-Backbone interact. energy: 0.082 local terms energy: -141.389699 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -507.905744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.905744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.386269 (E_RNA) where: Base-Base interactions energy: -385.118 where: short stacking energy: -142.138 Base-Backbone interact. energy: 0.183 local terms energy: -123.452121 where: bonds (distance) C4'-P energy: -9.711 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -39.101 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: 111 Temperature: 1.300000 Total energy: -494.304214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.304214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.693951 (E_RNA) where: Base-Base interactions energy: -365.698 where: short stacking energy: -145.830 Base-Backbone interact. energy: 2.723 local terms energy: -136.293121 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -490.488935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.488935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.706856 (E_RNA) where: Base-Base interactions energy: -364.196 where: short stacking energy: -132.845 Base-Backbone interact. energy: -0.335 local terms energy: -129.175340 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 3.218 (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: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -609.820463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.820463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.053345 (E_RNA) where: Base-Base interactions energy: -445.156 where: short stacking energy: -175.305 Base-Backbone interact. energy: -0.025 local terms energy: -164.872310 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -50.442 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: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -601.101974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.101974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.410075 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.043 local terms energy: -166.737693 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -51.292 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: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -607.770493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.770493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.982550 (E_RNA) where: Base-Base interactions energy: -440.679 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.001 local terms energy: -167.303105 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -50.975 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: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -597.561728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.561728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.809673 (E_RNA) where: Base-Base interactions energy: -439.943 where: short stacking energy: -171.154 Base-Backbone interact. energy: -0.241 local terms energy: -157.625577 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -51.945 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: 112 Temperature: 1.100000 Total energy: -543.271900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.271900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.416122 (E_RNA) where: Base-Base interactions energy: -409.338 where: short stacking energy: -155.135 Base-Backbone interact. energy: 6.118 local terms energy: -140.196487 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -43.829 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: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -567.100916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.100916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.431045 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.050 local terms energy: -148.577249 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -46.501 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: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -523.617310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.617310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.993753 (E_RNA) where: Base-Base interactions energy: -397.581 where: short stacking energy: -148.640 Base-Backbone interact. energy: 1.865 local terms energy: -130.277323 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -547.434204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.434204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.779041 (E_RNA) where: Base-Base interactions energy: -404.363 where: short stacking energy: -151.607 Base-Backbone interact. energy: -1.059 local terms energy: -142.637982 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -514.527153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.527153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.392834 (E_RNA) where: Base-Base interactions energy: -382.494 where: short stacking energy: -140.269 Base-Backbone interact. energy: 2.951 local terms energy: -135.850115 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -41.164 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: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -510.835838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.835838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.610302 (E_RNA) where: Base-Base interactions energy: -378.612 where: short stacking energy: -143.707 Base-Backbone interact. energy: -0.208 local terms energy: -135.790088 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: 3.774 (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: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -601.135851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.135851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.271584 (E_RNA) where: Base-Base interactions energy: -437.055 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.003 local terms energy: -164.214150 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.924 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: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -605.254640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.254640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.376551 (E_RNA) where: Base-Base interactions energy: -437.796 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.159 local terms energy: -167.421308 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -51.623 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: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -593.902727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.902727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.125792 (E_RNA) where: Base-Base interactions energy: -434.996 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.124 local terms energy: -159.605429 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -550.873459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.873459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.720959 (E_RNA) where: Base-Base interactions energy: -409.643 where: short stacking energy: -151.374 Base-Backbone interact. energy: -0.467 local terms energy: -141.611078 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -41.642 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: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -595.033918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.033918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.306923 (E_RNA) where: Base-Base interactions energy: -432.911 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.280 local terms energy: -162.115878 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -50.384 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: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -572.428276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.428276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.651599 (E_RNA) where: Base-Base interactions energy: -424.218 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.331 local terms energy: -148.101870 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -48.093 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: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -508.528805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.528805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.727925 (E_RNA) where: Base-Base interactions energy: -386.088 where: short stacking energy: -143.143 Base-Backbone interact. energy: -0.486 local terms energy: -124.440815 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -557.072805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.072805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.361783 (E_RNA) where: Base-Base interactions energy: -409.118 where: short stacking energy: -152.195 Base-Backbone interact. energy: -0.366 local terms energy: -148.170079 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -514.376782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.376782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.516436 (E_RNA) where: Base-Base interactions energy: -378.995 where: short stacking energy: -134.633 Base-Backbone interact. energy: 1.503 local terms energy: -138.025246 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -37.182 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: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -494.318059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.318059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.595884 (E_RNA) where: Base-Base interactions energy: -357.935 where: short stacking energy: -137.149 Base-Backbone interact. energy: -1.028 local terms energy: -137.632449 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -37.665 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: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -618.495737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.495737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.715417 (E_RNA) where: Base-Base interactions energy: -444.132 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.046 local terms energy: -174.537420 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -52.749 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: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -591.290415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.290415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.290415 (E_RNA) where: Base-Base interactions energy: -430.564 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.002 local terms energy: -160.724532 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -589.856136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.856136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.078324 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.045 local terms energy: -156.503580 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -545.837643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.837643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.096782 (E_RNA) where: Base-Base interactions energy: -399.969 where: short stacking energy: -146.093 Base-Backbone interact. energy: 0.171 local terms energy: -146.298095 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -40.555 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: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -584.055802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.055802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.206187 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.001 local terms energy: -150.390672 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -46.430 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: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -573.098722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.098722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.600748 (E_RNA) where: Base-Base interactions energy: -424.740 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.001 local terms energy: -148.859545 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -47.457 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: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -558.468354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.468354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.752858 (E_RNA) where: Base-Base interactions energy: -410.817 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.412 local terms energy: -147.524027 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -44.207 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -485.698346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.698346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.794371 (E_RNA) where: Base-Base interactions energy: -352.059 where: short stacking energy: -133.925 Base-Backbone interact. energy: 0.809 local terms energy: -135.607520 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -500.243589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.243589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.729140 (E_RNA) where: Base-Base interactions energy: -384.507 where: short stacking energy: -139.125 Base-Backbone interact. energy: -1.127 local terms energy: -115.095267 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -39.826 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: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -521.830748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.830748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.031144 (E_RNA) where: Base-Base interactions energy: -399.046 where: short stacking energy: -147.514 Base-Backbone interact. energy: -0.790 local terms energy: -123.194908 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -41.917 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: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -616.697427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.697427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.699298 (E_RNA) where: Base-Base interactions energy: -457.285 where: short stacking energy: -180.420 Base-Backbone interact. energy: -0.002 local terms energy: -159.411771 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -48.791 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: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -597.913035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.913035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.043322 (E_RNA) where: Base-Base interactions energy: -426.606 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.004 local terms energy: -172.022911 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -599.294377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.294377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.394146 (E_RNA) where: Base-Base interactions energy: -449.773 where: short stacking energy: -175.650 Base-Backbone interact. energy: -0.001 local terms energy: -149.619708 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.257 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: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -584.067024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.067024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.237200 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.002 local terms energy: -153.673566 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -49.777 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: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -528.919815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.919815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.007337 (E_RNA) where: Base-Base interactions energy: -381.130 where: short stacking energy: -147.299 Base-Backbone interact. energy: 0.161 local terms energy: -149.038218 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -40.090 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: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -571.966504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.966504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.264396 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.004 local terms energy: -145.017354 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -47.563 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: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -566.073317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.073317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.636326 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -157.135 Base-Backbone interact. energy: 1.036 local terms energy: -155.171533 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -46.642 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: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -489.798184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.798184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.317961 (E_RNA) where: Base-Base interactions energy: -373.294 where: short stacking energy: -138.055 Base-Backbone interact. energy: 0.358 local terms energy: -120.382429 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 3.520 (S_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: 115 Temperature: 1.300000 Total energy: -485.157910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.157910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.387336 (E_RNA) where: Base-Base interactions energy: -368.934 where: short stacking energy: -132.536 Base-Backbone interact. energy: -0.831 local terms energy: -116.622574 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -496.222760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.222760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.922058 (E_RNA) where: Base-Base interactions energy: -372.075 where: short stacking energy: -138.088 Base-Backbone interact. energy: 1.450 local terms energy: -127.296461 where: bonds (distance) C4'-P energy: -10.469 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 1.699 (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: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -609.648578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.648578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.784822 (E_RNA) where: Base-Base interactions energy: -443.088 where: short stacking energy: -175.870 Base-Backbone interact. energy: -0.003 local terms energy: -166.694435 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -51.073 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: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -595.578852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.578852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.943928 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.000 local terms energy: -161.832582 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -589.258532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.258532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.541651 (E_RNA) where: Base-Base interactions energy: -431.864 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.001 local terms energy: -157.676534 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -48.821 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: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -594.227585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.227585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.568666 (E_RNA) where: Base-Base interactions energy: -434.078 where: short stacking energy: -165.815 Base-Backbone interact. energy: 0.456 local terms energy: -160.946157 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.841 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: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -579.326391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.326391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.355793 (E_RNA) where: Base-Base interactions energy: -430.715 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.009 local terms energy: -148.632044 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.235 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: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -544.023501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.023501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.666084 (E_RNA) where: Base-Base interactions energy: -400.534 where: short stacking energy: -157.166 Base-Backbone interact. energy: -0.291 local terms energy: -143.840316 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -45.222 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: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -549.573904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.573904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.825829 (E_RNA) where: Base-Base interactions energy: -408.288 where: short stacking energy: -153.959 Base-Backbone interact. energy: -0.358 local terms energy: -141.180228 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -46.941 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: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -508.094129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.094129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.029533 (E_RNA) where: Base-Base interactions energy: -374.876 where: short stacking energy: -137.420 Base-Backbone interact. energy: 0.350 local terms energy: -138.851668 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -508.329891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.329891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.075441 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -144.580 Base-Backbone interact. energy: -0.318 local terms energy: -131.295457 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -42.440 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: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -485.362108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.362108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.145800 (E_RNA) where: Base-Base interactions energy: -365.793 where: short stacking energy: -130.382 Base-Backbone interact. energy: -0.064 local terms energy: -121.289221 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 1.784 (S_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: 117 Temperature: 0.900000 Total energy: -613.707992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.707992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.105071 (E_RNA) where: Base-Base interactions energy: -448.144 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.001 local terms energy: -165.960009 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -51.129 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: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -601.645769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.645769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.858956 (E_RNA) where: Base-Base interactions energy: -441.835 where: short stacking energy: -174.165 Base-Backbone interact. energy: -0.001 local terms energy: -160.022913 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -50.512 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: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -602.761243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.761243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.935624 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.012 local terms energy: -163.864053 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -590.186173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.186173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.053323 (E_RNA) where: Base-Base interactions energy: -438.885 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.002 local terms energy: -152.166374 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -49.448 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: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -582.763246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.763246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.022727 (E_RNA) where: Base-Base interactions energy: -427.686 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.003 local terms energy: -155.334007 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -48.961 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: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -556.983025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.983025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.354246 (E_RNA) where: Base-Base interactions energy: -402.801 where: short stacking energy: -152.716 Base-Backbone interact. energy: -0.001 local terms energy: -154.552578 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -46.832 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: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -553.943637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.943637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.107174 (E_RNA) where: Base-Base interactions energy: -413.040 where: short stacking energy: -153.486 Base-Backbone interact. energy: -0.184 local terms energy: -140.882988 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -46.129 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: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -491.350531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.350531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.280240 (E_RNA) where: Base-Base interactions energy: -368.984 where: short stacking energy: -125.641 Base-Backbone interact. energy: -0.247 local terms energy: -123.049063 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -39.242 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: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -481.908137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.908137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.646353 (E_RNA) where: Base-Base interactions energy: -352.892 where: short stacking energy: -131.962 Base-Backbone interact. energy: 0.704 local terms energy: -131.458962 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -500.637689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.637689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.506284 (E_RNA) where: Base-Base interactions energy: -371.880 where: short stacking energy: -135.085 Base-Backbone interact. energy: 1.852 local terms energy: -131.478372 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -37.858 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: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -611.112666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.112666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.376250 (E_RNA) where: Base-Base interactions energy: -444.900 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.002 local terms energy: -166.474061 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -51.495 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: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -610.479453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.479453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.591772 (E_RNA) where: Base-Base interactions energy: -447.031 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.001 local terms energy: -163.560175 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -50.329 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: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -596.882164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.882164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.967921 (E_RNA) where: Base-Base interactions energy: -433.212 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.240 local terms energy: -163.516162 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -51.452 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: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -599.214648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.214648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.623034 (E_RNA) where: Base-Base interactions energy: -438.647 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.001 local terms energy: -163.890430 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.915 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -553.267297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.267297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.055952 (E_RNA) where: Base-Base interactions energy: -411.407 where: short stacking energy: -156.413 Base-Backbone interact. energy: -0.011 local terms energy: -142.638331 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -44.406 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: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -569.482045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.482045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.629687 (E_RNA) where: Base-Base interactions energy: -421.359 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.003 local terms energy: -148.267414 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -47.963 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: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -507.728216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.728216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.318656 (E_RNA) where: Base-Base interactions energy: -376.834 where: short stacking energy: -137.339 Base-Backbone interact. energy: 0.750 local terms energy: -132.235327 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -37.988 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: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -538.827196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.827196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.121880 (E_RNA) where: Base-Base interactions energy: -410.632 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.270 local terms energy: -128.366070 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -512.802125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.802125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.591280 (E_RNA) where: Base-Base interactions energy: -386.564 where: short stacking energy: -139.063 Base-Backbone interact. energy: 2.214 local terms energy: -129.241581 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -40.515 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: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -473.448845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.448845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.558266 (E_RNA) where: Base-Base interactions energy: -359.217 where: short stacking energy: -135.461 Base-Backbone interact. energy: 2.116 local terms energy: -117.456518 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -608.681153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.681153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.843898 (E_RNA) where: Base-Base interactions energy: -447.445 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.003 local terms energy: -161.396120 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.497 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: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -609.515693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.515693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.841506 (E_RNA) where: Base-Base interactions energy: -443.374 where: short stacking energy: -172.224 Base-Backbone interact. energy: -0.001 local terms energy: -166.466716 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -54.084 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: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -603.175795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.175795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.585955 (E_RNA) where: Base-Base interactions energy: -443.235 where: short stacking energy: -174.366 Base-Backbone interact. energy: -0.001 local terms energy: -160.350099 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.825 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: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -592.489681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.489681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.696984 (E_RNA) where: Base-Base interactions energy: -432.660 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.001 local terms energy: -162.306512 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -569.653789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.653789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.081727 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.122 local terms energy: -151.240798 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -49.224 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -510.179703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.179703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.442513 (E_RNA) where: Base-Base interactions energy: -381.532 where: short stacking energy: -136.845 Base-Backbone interact. energy: -0.349 local terms energy: -129.561430 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. 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: -569.088498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.088498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.460792 (E_RNA) where: Base-Base interactions energy: -409.645 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.149 local terms energy: -159.666987 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -50.372 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: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -486.107271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.107271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.673199 (E_RNA) where: Base-Base interactions energy: -355.605 where: short stacking energy: -129.912 Base-Backbone interact. energy: -0.225 local terms energy: -132.843590 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -519.512897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.512897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.881213 (E_RNA) where: Base-Base interactions energy: -390.174 where: short stacking energy: -141.487 Base-Backbone interact. energy: -0.391 local terms energy: -133.163663 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.847 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -491.714854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.714854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.904094 (E_RNA) where: Base-Base interactions energy: -367.048 where: short stacking energy: -132.434 Base-Backbone interact. energy: -0.460 local terms energy: -125.396264 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -40.642 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: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -613.316764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.316764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.635825 (E_RNA) where: Base-Base interactions energy: -445.471 where: short stacking energy: -172.331 Base-Backbone interact. energy: -0.001 local terms energy: -168.163522 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -51.335 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: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -607.083049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.083049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.420862 (E_RNA) where: Base-Base interactions energy: -444.725 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.001 local terms energy: -162.695643 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -50.382 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: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -597.612314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.612314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.720807 (E_RNA) where: Base-Base interactions energy: -435.591 where: short stacking energy: -172.535 Base-Backbone interact. energy: -0.001 local terms energy: -162.646653 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -595.955631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.955631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.142997 (E_RNA) where: Base-Base interactions energy: -435.362 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.041 local terms energy: -160.740477 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -49.449 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: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -574.397118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.397118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619535 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.017 local terms energy: -145.000386 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -524.307212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.307212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.863891 (E_RNA) where: Base-Base interactions energy: -391.707 where: short stacking energy: -135.298 Base-Backbone interact. energy: 1.825 local terms energy: -134.981993 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -36.430 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: 120 Temperature: 1.200000 Total energy: -572.605460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.605460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.091694 (E_RNA) where: Base-Base interactions energy: -419.115 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.001 local terms energy: -154.076076 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -504.636727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.636727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.176865 (E_RNA) where: Base-Base interactions energy: -375.475 where: short stacking energy: -139.886 Base-Backbone interact. energy: -0.500 local terms energy: -129.202047 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -36.734 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: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -503.768535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.768535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.509540 (E_RNA) where: Base-Base interactions energy: -374.519 where: short stacking energy: -136.422 Base-Backbone interact. energy: 4.732 local terms energy: -134.722358 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -37.841 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: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -527.769299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.769299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.310375 (E_RNA) where: Base-Base interactions energy: -406.786 where: short stacking energy: -151.596 Base-Backbone interact. energy: 0.190 local terms energy: -121.942725 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -611.133475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.133475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.252534 (E_RNA) where: Base-Base interactions energy: -449.386 where: short stacking energy: -174.726 Base-Backbone interact. energy: -0.001 local terms energy: -161.866244 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -51.176 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: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -602.359850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.359850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.382908 (E_RNA) where: Base-Base interactions energy: -434.928 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.000 local terms energy: -167.454711 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -50.462 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: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -596.211104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.211104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.502480 (E_RNA) where: Base-Base interactions energy: -438.827 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.001 local terms energy: -157.674777 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -48.002 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: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -588.285641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.285641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.462185 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.001 local terms energy: -157.866530 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -50.646 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: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -587.902456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.902456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.127574 (E_RNA) where: Base-Base interactions energy: -429.698 where: short stacking energy: -167.603 Base-Backbone interact. energy: 0.722 local terms energy: -159.151113 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.708 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: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -581.826566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.826566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.038691 (E_RNA) where: Base-Base interactions energy: -424.443 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.172 local terms energy: -157.423615 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -50.647 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: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -504.961771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.961771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.557477 (E_RNA) where: Base-Base interactions energy: -375.965 where: short stacking energy: -139.405 Base-Backbone interact. energy: -0.190 local terms energy: -129.402132 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -34.470 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: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -504.196020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.196020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.532377 (E_RNA) where: Base-Base interactions energy: -366.820 where: short stacking energy: -138.427 Base-Backbone interact. energy: 0.350 local terms energy: -140.062665 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -516.434851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.434851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.416768 (E_RNA) where: Base-Base interactions energy: -383.704 where: short stacking energy: -143.266 Base-Backbone interact. energy: -0.649 local terms energy: -133.063778 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -42.396 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: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -524.178744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.178744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.954319 (E_RNA) where: Base-Base interactions energy: -380.168 where: short stacking energy: -137.191 Base-Backbone interact. energy: -0.159 local terms energy: -144.627951 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -41.699 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: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -609.558164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.558164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.606429 (E_RNA) where: Base-Base interactions energy: -436.565 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.001 local terms energy: -173.040765 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -52.485 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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -600.336351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.336351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.502061 (E_RNA) where: Base-Base interactions energy: -434.453 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.003 local terms energy: -166.045604 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -51.610 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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -592.788462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.788462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.159399 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.006 local terms energy: -159.968793 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -49.937 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: 122 Temperature: 1.050000 Total energy: -580.770169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.770169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.862700 (E_RNA) where: Base-Base interactions energy: -426.943 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.445 local terms energy: -153.474270 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -47.234 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: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -577.877985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.877985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.302111 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.157 local terms energy: -143.003616 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -50.468 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: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -584.747020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.747020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.878787 (E_RNA) where: Base-Base interactions energy: -434.994 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.252 local terms energy: -149.632759 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -50.368 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: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -503.361797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.361797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.126991 (E_RNA) where: Base-Base interactions energy: -379.114 where: short stacking energy: -136.298 Base-Backbone interact. energy: 1.278 local terms energy: -128.290713 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -488.118670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.118670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.374680 (E_RNA) where: Base-Base interactions energy: -360.230 where: short stacking energy: -132.222 Base-Backbone interact. energy: 1.154 local terms energy: -131.298503 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 2.256 (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: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -540.326023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.326023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.702821 (E_RNA) where: Base-Base interactions energy: -407.201 where: short stacking energy: -152.180 Base-Backbone interact. energy: 0.151 local terms energy: -133.652816 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -44.674 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: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -514.181669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.181669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.179983 (E_RNA) where: Base-Base interactions energy: -374.781 where: short stacking energy: -138.276 Base-Backbone interact. energy: -1.105 local terms energy: -139.293843 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -38.750 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: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -608.789461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.789461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.050788 (E_RNA) where: Base-Base interactions energy: -443.104 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.002 local terms energy: -165.944166 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -52.685 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -610.012550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.012550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.312874 (E_RNA) where: Base-Base interactions energy: -446.787 where: short stacking energy: -174.922 Base-Backbone interact. energy: -0.042 local terms energy: -163.483230 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -49.966 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: 123 Temperature: 1.000000 Total energy: -594.038368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.038368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.490988 (E_RNA) where: Base-Base interactions energy: -434.884 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.027 local terms energy: -159.580747 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -49.958 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: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -586.689127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.689127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.813754 (E_RNA) where: Base-Base interactions energy: -433.609 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.001 local terms energy: -153.204287 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -47.992 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: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -589.338186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.338186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.679583 (E_RNA) where: Base-Base interactions energy: -425.797 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.000 local terms energy: -163.882519 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -50.925 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: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -579.187673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.187673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.376837 (E_RNA) where: Base-Base interactions energy: -433.378 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.001 local terms energy: -145.998279 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -51.909 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: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -508.445676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.445676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.870788 (E_RNA) where: Base-Base interactions energy: -386.377 where: short stacking energy: -146.645 Base-Backbone interact. energy: 1.632 local terms energy: -125.125752 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -41.957 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: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -542.542793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.542793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.962107 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.323 local terms energy: -133.824330 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -486.793383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.793383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.556866 (E_RNA) where: Base-Base interactions energy: -364.959 where: short stacking energy: -135.969 Base-Backbone interact. energy: 2.892 local terms energy: -127.489202 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 2.763 (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: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -501.782696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.782696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.609579 (E_RNA) where: Base-Base interactions energy: -379.520 where: short stacking energy: -137.336 Base-Backbone interact. energy: -0.415 local terms energy: -122.674923 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -38.600 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: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -612.945829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.945829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.250494 (E_RNA) where: Base-Base interactions energy: -449.146 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.000 local terms energy: -164.104355 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -51.125 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: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -606.286288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.286288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.438739 (E_RNA) where: Base-Base interactions energy: -440.687 where: short stacking energy: -172.363 Base-Backbone interact. energy: -0.001 local terms energy: -165.750806 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -52.617 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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -594.755471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.755471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.956759 (E_RNA) where: Base-Base interactions energy: -435.788 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.122 local terms energy: -159.256729 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -594.114203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.114203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.240695 (E_RNA) where: Base-Base interactions energy: -438.365 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.008 local terms energy: -155.867262 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -49.712 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: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -588.646070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.646070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.857961 (E_RNA) where: Base-Base interactions energy: -432.901 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.001 local terms energy: -155.955843 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -48.217 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: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -582.437466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.437466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.985023 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.000 local terms energy: -154.943272 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -49.291 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: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -546.898837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.898837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.042810 (E_RNA) where: Base-Base interactions energy: -413.546 where: short stacking energy: -152.748 Base-Backbone interact. energy: -0.002 local terms energy: -133.494823 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -46.021 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: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -527.097726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.097726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.414000 (E_RNA) where: Base-Base interactions energy: -385.826 where: short stacking energy: -141.302 Base-Backbone interact. energy: -0.474 local terms energy: -141.113495 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -36.628 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: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -505.750454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.750454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.024540 (E_RNA) where: Base-Base interactions energy: -382.616 where: short stacking energy: -134.921 Base-Backbone interact. energy: -0.005 local terms energy: -123.403113 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -36.516 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: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -475.273918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.273918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.166768 (E_RNA) where: Base-Base interactions energy: -341.684 where: short stacking energy: -128.661 Base-Backbone interact. energy: -0.252 local terms energy: -136.230588 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 2.893 (S_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: 125 Temperature: 0.900000 Total energy: -612.815395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.815395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.988222 (E_RNA) where: Base-Base interactions energy: -435.310 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.589 local terms energy: -177.089675 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -51.631 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: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -601.476837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.476837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.799207 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.000 local terms energy: -164.872635 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -50.903 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: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -590.113201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.113201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.511705 (E_RNA) where: Base-Base interactions energy: -428.358 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.283 local terms energy: -162.451200 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -602.760791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.760791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.972115 (E_RNA) where: Base-Base interactions energy: -442.672 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.001 local terms energy: -160.300015 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -49.652 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: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -581.751218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.751218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.164398 (E_RNA) where: Base-Base interactions energy: -435.938 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.011 local terms energy: -146.216077 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -49.000 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: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -575.994922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.994922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.126183 (E_RNA) where: Base-Base interactions energy: -432.575 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.003 local terms energy: -143.548017 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -48.949 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: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -548.183584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.625685 (E_RNA) where: Base-Base interactions energy: -401.789 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.345 local terms energy: -146.872284 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -495.978786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.978786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.196164 (E_RNA) where: Base-Base interactions energy: -373.768 where: short stacking energy: -136.591 Base-Backbone interact. energy: 4.663 local terms energy: -128.091304 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 1.217 (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: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -506.037363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.037363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.584692 (E_RNA) where: Base-Base interactions energy: -375.009 where: short stacking energy: -139.742 Base-Backbone interact. energy: -0.331 local terms energy: -131.243853 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -37.027 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: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -483.264238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.264238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.981356 (E_RNA) where: Base-Base interactions energy: -357.241 where: short stacking energy: -133.140 Base-Backbone interact. energy: 0.284 local terms energy: -132.023789 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 5.717 (S_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: 126 Temperature: 0.900000 Total energy: -609.587617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.587617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.879152 (E_RNA) where: Base-Base interactions energy: -441.393 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.001 local terms energy: -168.484717 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -51.158 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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -600.578187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.578187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.832149 (E_RNA) where: Base-Base interactions energy: -443.580 where: short stacking energy: -174.867 Base-Backbone interact. energy: -0.009 local terms energy: -157.243173 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -48.288 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: 126 Temperature: 1.000000 Total energy: -593.316408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.316408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.386605 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.001 local terms energy: -157.685525 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -585.944265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.944265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.275068 (E_RNA) where: Base-Base interactions energy: -431.528 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.003 local terms energy: -154.744279 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -45.900 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: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -586.226185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.226185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.819503 (E_RNA) where: Base-Base interactions energy: -417.009 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.289 local terms energy: -169.521790 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -50.445 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: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -581.775520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.775520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.058926 (E_RNA) where: Base-Base interactions energy: -427.708 where: short stacking energy: -170.786 Base-Backbone interact. energy: -0.003 local terms energy: -154.347258 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -48.059 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: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -521.802333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.802333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.687558 (E_RNA) where: Base-Base interactions energy: -394.005 where: short stacking energy: -144.600 Base-Backbone interact. energy: 1.502 local terms energy: -130.184958 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -543.687519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.687519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.920250 (E_RNA) where: Base-Base interactions energy: -410.123 where: short stacking energy: -145.397 Base-Backbone interact. energy: -0.006 local terms energy: -133.791248 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -46.382 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: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -495.950888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.950888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.544522 (E_RNA) where: Base-Base interactions energy: -361.961 where: short stacking energy: -137.756 Base-Backbone interact. energy: 3.365 local terms energy: -139.948819 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 2.594 (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: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -487.996630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.996630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.972988 (E_RNA) where: Base-Base interactions energy: -370.456 where: short stacking energy: -133.760 Base-Backbone interact. energy: -0.067 local terms energy: -120.449625 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 2.976 (S_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: 127 Temperature: 0.900000 Total energy: -611.044764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.044764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.147162 (E_RNA) where: Base-Base interactions energy: -439.431 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.124 local terms energy: -171.592173 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -50.603 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: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -605.040887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.040887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.173112 (E_RNA) where: Base-Base interactions energy: -437.990 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.004 local terms energy: -167.178923 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.082 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: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -584.183553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.183553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.714558 (E_RNA) where: Base-Base interactions energy: -422.561 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.001 local terms energy: -162.152758 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -50.186 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: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -598.644220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.644220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.015800 (E_RNA) where: Base-Base interactions energy: -440.635 where: short stacking energy: -171.644 Base-Backbone interact. energy: -0.002 local terms energy: -158.378997 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -50.559 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: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -585.460478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.460478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.577387 (E_RNA) where: Base-Base interactions energy: -435.885 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.005 local terms energy: -149.687455 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -50.360 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: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -580.361903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.361903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.062941 (E_RNA) where: Base-Base interactions energy: -420.821 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.001 local terms energy: -160.241121 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -49.379 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: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -521.430436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.430436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.272319 (E_RNA) where: Base-Base interactions energy: -381.234 where: short stacking energy: -144.264 Base-Backbone interact. energy: 0.001 local terms energy: -141.038825 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -44.729 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: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -541.298068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.298068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.975805 (E_RNA) where: Base-Base interactions energy: -401.246 where: short stacking energy: -149.897 Base-Backbone interact. energy: -0.306 local terms energy: -140.424156 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -45.523 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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -489.781924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.781924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.942298 (E_RNA) where: Base-Base interactions energy: -367.398 where: short stacking energy: -132.750 Base-Backbone interact. energy: -0.387 local terms energy: -124.157048 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -492.404128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.404128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.431461 (E_RNA) where: Base-Base interactions energy: -356.233 where: short stacking energy: -131.755 Base-Backbone interact. energy: 1.225 local terms energy: -139.423870 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 2.027 (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: 128 Temperature: 0.900000 Total energy: -605.513853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.513853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.749660 (E_RNA) where: Base-Base interactions energy: -444.645 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.252 local terms energy: -160.852421 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -49.048 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: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -604.550293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.550293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.719847 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.004 local terms energy: -160.166101 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -51.208 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: 128 Temperature: 1.000000 Total energy: -595.173995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.173995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.065983 (E_RNA) where: Base-Base interactions energy: -440.665 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.001 local terms energy: -155.399730 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. 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: -581.173950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.173950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.643779 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.002 local terms energy: -158.345007 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -586.202009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.202009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.453827 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.001 local terms energy: -148.214191 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -47.443 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: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -587.911373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.911373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.307006 (E_RNA) where: Base-Base interactions energy: -431.871 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.003 local terms energy: -156.432558 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -48.441 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: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -541.060516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.060516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.444752 (E_RNA) where: Base-Base interactions energy: -407.982 where: short stacking energy: -154.396 Base-Backbone interact. energy: -0.078 local terms energy: -133.384961 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -48.622 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: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -517.613040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.613040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.205282 (E_RNA) where: Base-Base interactions energy: -388.877 where: short stacking energy: -138.434 Base-Backbone interact. energy: 1.585 local terms energy: -130.914112 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -39.265 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: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -501.417199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.417199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.897276 (E_RNA) where: Base-Base interactions energy: -372.976 where: short stacking energy: -140.499 Base-Backbone interact. energy: -0.322 local terms energy: -129.598574 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -37.700 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: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -498.753967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.753967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.550231 (E_RNA) where: Base-Base interactions energy: -370.772 where: short stacking energy: -131.841 Base-Backbone interact. energy: -0.491 local terms energy: -128.286640 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -38.437 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: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -603.439964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.439964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.541274 (E_RNA) where: Base-Base interactions energy: -444.744 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.000 local terms energy: -158.796835 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.308 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: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -596.929956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.929956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.223155 (E_RNA) where: Base-Base interactions energy: -434.651 where: short stacking energy: -171.900 Base-Backbone interact. energy: -0.044 local terms energy: -162.670062 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -594.522396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.522396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.720041 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.001 local terms energy: -163.567019 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -51.603 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: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -594.649058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.649058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.895073 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -171.450 Base-Backbone interact. energy: -0.004 local terms energy: -152.289684 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -48.905 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: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -579.722099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.722099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.757819 (E_RNA) where: Base-Base interactions energy: -436.985 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.003 local terms energy: -144.525381 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -579.674063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.674063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.887291 (E_RNA) where: Base-Base interactions energy: -430.924 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.017 local terms energy: -148.946277 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -48.730 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -559.373061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.373061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.658094 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.001 local terms energy: -145.319541 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -49.065 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: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -504.985542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.985542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.739438 (E_RNA) where: Base-Base interactions energy: -371.400 where: short stacking energy: -138.912 Base-Backbone interact. energy: 1.654 local terms energy: -139.993648 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 4.754 (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: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -502.831926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.831926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.676795 (E_RNA) where: Base-Base interactions energy: -381.677 where: short stacking energy: -140.775 Base-Backbone interact. energy: 2.654 local terms energy: -124.653971 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -40.297 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: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -491.508382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.508382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.330817 (E_RNA) where: Base-Base interactions energy: -360.376 where: short stacking energy: -135.811 Base-Backbone interact. energy: 0.071 local terms energy: -135.025716 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 3.822 (S_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: 130 Temperature: 0.900000 Total energy: -608.180041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.180041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.482529 (E_RNA) where: Base-Base interactions energy: -443.918 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.005 local terms energy: -164.559829 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.222 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: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -608.901232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.901232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.136486 (E_RNA) where: Base-Base interactions energy: -447.760 where: short stacking energy: -173.189 Base-Backbone interact. energy: -0.000 local terms energy: -161.376175 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -50.371 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: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -602.959096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.959096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.511192 (E_RNA) where: Base-Base interactions energy: -441.352 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.001 local terms energy: -162.158543 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -51.396 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -587.286257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.286257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.629104 (E_RNA) where: Base-Base interactions energy: -430.355 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.002 local terms energy: -157.272248 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.466 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: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -598.010757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.010757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.222470 (E_RNA) where: Base-Base interactions energy: -441.246 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.053 local terms energy: -156.922996 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -49.748 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: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -575.573824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.573824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.687005 (E_RNA) where: Base-Base interactions energy: -419.477 where: short stacking energy: -162.215 Base-Backbone interact. energy: -0.025 local terms energy: -156.184827 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -51.579 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: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -562.092365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.092365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.317660 (E_RNA) where: Base-Base interactions energy: -431.602 where: short stacking energy: -164.594 Base-Backbone interact. energy: 0.018 local terms energy: -130.733943 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -49.235 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: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -496.864178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.864178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.579530 (E_RNA) where: Base-Base interactions energy: -367.690 where: short stacking energy: -130.453 Base-Backbone interact. energy: -0.165 local terms energy: -129.724233 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. 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: -484.894521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.894521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.600757 (E_RNA) where: Base-Base interactions energy: -355.026 where: short stacking energy: -131.255 Base-Backbone interact. energy: 0.407 local terms energy: -130.981405 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -40.814 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: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -500.357650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.357650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.053809 (E_RNA) where: Base-Base interactions energy: -377.792 where: short stacking energy: -136.196 Base-Backbone interact. energy: -0.659 local terms energy: -125.602492 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 3.696 (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: 131 Temperature: 0.900000 Total energy: -603.939543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.939543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.272413 (E_RNA) where: Base-Base interactions energy: -440.350 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.007 local terms energy: -163.915743 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.507 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: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -607.481100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.481100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.655415 (E_RNA) where: Base-Base interactions energy: -440.146 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.127 local terms energy: -167.381702 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.862 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: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -598.806123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.806123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.004287 (E_RNA) where: Base-Base interactions energy: -440.793 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.004 local terms energy: -158.207344 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.019 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: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -595.570761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898340 (E_RNA) where: Base-Base interactions energy: -443.662 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.000 local terms energy: -152.236276 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -51.438 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: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -582.832989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.832989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.144020 (E_RNA) where: Base-Base interactions energy: -429.500 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.003 local terms energy: -153.641020 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.821 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: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -578.630680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.630680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.103457 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.003 local terms energy: -159.364166 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -563.242275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.242275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.464812 (E_RNA) where: Base-Base interactions energy: -409.713 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.007 local terms energy: -155.149332 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -478.193017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.193017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.942026 (E_RNA) where: Base-Base interactions energy: -345.369 where: short stacking energy: -134.588 Base-Backbone interact. energy: 0.708 local terms energy: -135.280757 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 1.749 (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: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -502.770606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.770606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.780945 (E_RNA) where: Base-Base interactions energy: -362.762 where: short stacking energy: -129.100 Base-Backbone interact. energy: 2.311 local terms energy: -147.329306 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -488.986343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.986343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.508947 (E_RNA) where: Base-Base interactions energy: -367.624 where: short stacking energy: -129.789 Base-Backbone interact. energy: 0.064 local terms energy: -124.949217 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 3.523 (S_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: 132 Temperature: 0.900000 Total energy: -606.967129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.967129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.074103 (E_RNA) where: Base-Base interactions energy: -454.775 where: short stacking energy: -175.017 Base-Backbone interact. energy: -0.002 local terms energy: -152.297016 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.460 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: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -612.249196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.249196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.408672 (E_RNA) where: Base-Base interactions energy: -442.145 where: short stacking energy: -172.923 Base-Backbone interact. energy: -0.004 local terms energy: -170.259494 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -49.616 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: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -597.434241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.434241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.653710 (E_RNA) where: Base-Base interactions energy: -432.934 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.046 local terms energy: -164.673889 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -51.215 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: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -596.239233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.239233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.319489 (E_RNA) where: Base-Base interactions energy: -446.296 where: short stacking energy: -173.966 Base-Backbone interact. energy: -0.001 local terms energy: -150.022649 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -48.839 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: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -590.785307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.785307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.874698 (E_RNA) where: Base-Base interactions energy: -434.611 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.046 local terms energy: -156.218147 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.362 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: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -584.982552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.982552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.380796 (E_RNA) where: Base-Base interactions energy: -428.586 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.003 local terms energy: -158.278455 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -568.286013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.286013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.473486 (E_RNA) where: Base-Base interactions energy: -412.032 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.001 local terms energy: -157.460819 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -466.602057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.602057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.456218 (E_RNA) where: Base-Base interactions energy: -344.768 where: short stacking energy: -136.404 Base-Backbone interact. energy: -0.271 local terms energy: -127.416799 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 5.854 (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: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -517.894991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.894991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.277955 (E_RNA) where: Base-Base interactions energy: -377.181 where: short stacking energy: -137.236 Base-Backbone interact. energy: 0.105 local terms energy: -141.201564 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -38.369 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: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -500.264005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.264005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.077490 (E_RNA) where: Base-Base interactions energy: -382.171 where: short stacking energy: -137.523 Base-Backbone interact. energy: 4.925 local terms energy: -123.832300 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -37.637 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: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -614.058015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.058015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.197947 (E_RNA) where: Base-Base interactions energy: -444.576 where: short stacking energy: -175.421 Base-Backbone interact. energy: -0.042 local terms energy: -169.579839 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -51.510 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: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -604.070203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.070203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.148707 (E_RNA) where: Base-Base interactions energy: -449.774 where: short stacking energy: -172.208 Base-Backbone interact. energy: -0.001 local terms energy: -154.374173 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -51.023 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: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -599.940282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.940282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.158096 (E_RNA) where: Base-Base interactions energy: -431.366 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.004 local terms energy: -168.787836 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -51.390 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: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -597.962012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.962012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.125721 (E_RNA) where: Base-Base interactions energy: -436.765 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.001 local terms energy: -161.359503 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -50.363 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: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -590.639525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.639525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.791270 (E_RNA) where: Base-Base interactions energy: -436.854 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.002 local terms energy: -153.934903 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -47.726 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: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -571.369452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.369452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.123314 (E_RNA) where: Base-Base interactions energy: -424.063 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.212 local terms energy: -150.480391 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.633 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -569.235602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.235602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.769223 (E_RNA) where: Base-Base interactions energy: -416.786 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.015 local terms energy: -152.968168 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -49.409 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: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -517.270606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.270606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.951035 (E_RNA) where: Base-Base interactions energy: -390.988 where: short stacking energy: -145.025 Base-Backbone interact. energy: 0.871 local terms energy: -127.833577 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -35.978 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: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -500.617584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.617584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.241899 (E_RNA) where: Base-Base interactions energy: -371.496 where: short stacking energy: -137.334 Base-Backbone interact. energy: 1.004 local terms energy: -130.749461 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -35.917 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: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -498.773750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.773750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.102646 (E_RNA) where: Base-Base interactions energy: -382.235 where: short stacking energy: -139.005 Base-Backbone interact. energy: 0.361 local terms energy: -117.228584 where: bonds (distance) C4'-P energy: -9.103 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -37.507 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: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -610.517875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.517875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.750030 (E_RNA) where: Base-Base interactions energy: -441.558 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.005 local terms energy: -169.186982 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -50.411 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: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -603.051415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.051415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.189591 (E_RNA) where: Base-Base interactions energy: -437.826 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.000 local terms energy: -165.362799 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -49.601 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: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -596.507492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.507492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.667120 (E_RNA) where: Base-Base interactions energy: -431.891 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.001 local terms energy: -164.775552 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -47.628 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: 134 Temperature: 1.050000 Total energy: -587.176939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.176939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.362067 (E_RNA) where: Base-Base interactions energy: -432.291 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.000 local terms energy: -155.070750 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.123 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: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -581.994563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.994563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.291890 (E_RNA) where: Base-Base interactions energy: -434.427 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.002 local terms energy: -150.299598 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -581.530389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.530389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.184580 (E_RNA) where: Base-Base interactions energy: -431.461 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.003 local terms energy: -150.721354 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -53.074 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -571.814814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.814814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.061650 (E_RNA) where: Base-Base interactions energy: -421.134 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.004 local terms energy: -152.196100 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -520.781740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.781740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.704043 (E_RNA) where: Base-Base interactions energy: -393.155 where: short stacking energy: -149.673 Base-Backbone interact. energy: 0.604 local terms energy: -129.152561 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.922 (S_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: 134 Temperature: 1.300000 Total energy: -516.770268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.770268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.165569 (E_RNA) where: Base-Base interactions energy: -396.203 where: short stacking energy: -141.906 Base-Backbone interact. energy: 2.209 local terms energy: -123.172234 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -36.494 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: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -492.677629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.677629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.428512 (E_RNA) where: Base-Base interactions energy: -368.488 where: short stacking energy: -126.194 Base-Backbone interact. energy: 0.832 local terms energy: -125.773306 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -36.832 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: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -606.736038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.736038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.907480 (E_RNA) where: Base-Base interactions energy: -448.308 where: short stacking energy: -171.250 Base-Backbone interact. energy: -0.000 local terms energy: -158.599421 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -51.154 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: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -611.379169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.379169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.655991 (E_RNA) where: Base-Base interactions energy: -443.641 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.001 local terms energy: -168.013808 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -47.527 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: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -598.940263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.940263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.989057 (E_RNA) where: Base-Base interactions energy: -438.988 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.001 local terms energy: -159.999759 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.974 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: 135 Temperature: 1.050000 Total energy: -584.920721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.920721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.458553 (E_RNA) where: Base-Base interactions energy: -433.974 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.005 local terms energy: -152.526537 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -585.177623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.177623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.375107 (E_RNA) where: Base-Base interactions energy: -420.674 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.296 local terms energy: -164.404481 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -50.189 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: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -575.742473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.742473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.995973 (E_RNA) where: Base-Base interactions energy: -420.958 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.003 local terms energy: -155.034984 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -49.531 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: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -567.443511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.443511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.079766 (E_RNA) where: Base-Base interactions energy: -422.325 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.010 local terms energy: -148.743881 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.999 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -517.167839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.167839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.154510 (E_RNA) where: Base-Base interactions energy: -379.316 where: short stacking energy: -141.914 Base-Backbone interact. energy: -0.093 local terms energy: -138.745707 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -38.134 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: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -503.567734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.567734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.614438 (E_RNA) where: Base-Base interactions energy: -375.655 where: short stacking energy: -138.328 Base-Backbone interact. energy: -0.462 local terms energy: -128.497812 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -38.837 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: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -497.942828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.942828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.067970 (E_RNA) where: Base-Base interactions energy: -374.824 where: short stacking energy: -140.982 Base-Backbone interact. energy: 0.383 local terms energy: -124.626553 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -41.454 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: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -613.945557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.945557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.086960 (E_RNA) where: Base-Base interactions energy: -451.744 where: short stacking energy: -174.656 Base-Backbone interact. energy: -0.001 local terms energy: -162.342561 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -52.488 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: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -600.803105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.803105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.843158 (E_RNA) where: Base-Base interactions energy: -443.366 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.003 local terms energy: -157.473300 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.956 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: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -586.526418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.526418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.715557 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.005 local terms energy: -156.298187 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -592.033716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.033716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.443222 (E_RNA) where: Base-Base interactions energy: -430.907 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.001 local terms energy: -161.535693 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -50.364 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: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -588.350416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.350416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.093034 (E_RNA) where: Base-Base interactions energy: -433.359 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.002 local terms energy: -155.731319 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -51.516 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: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -581.556135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.556135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.635577 (E_RNA) where: Base-Base interactions energy: -426.713 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.003 local terms energy: -154.919555 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -48.592 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: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -575.339893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.339893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.650862 (E_RNA) where: Base-Base interactions energy: -425.208 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.003 local terms energy: -150.696194 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -513.997583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.997583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.928111 (E_RNA) where: Base-Base interactions energy: -382.086 where: short stacking energy: -143.337 Base-Backbone interact. energy: -0.685 local terms energy: -133.157041 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -39.375 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: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -509.126351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.126351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.330578 (E_RNA) where: Base-Base interactions energy: -375.830 where: short stacking energy: -133.668 Base-Backbone interact. energy: -0.454 local terms energy: -134.046596 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 1.204 (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: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -505.306167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.306167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.738163 (E_RNA) where: Base-Base interactions energy: -386.926 where: short stacking energy: -142.101 Base-Backbone interact. energy: 0.543 local terms energy: -119.354790 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -11.555 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -41.380 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: 137 Temperature: 0.900000 Total energy: -614.944622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.944622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.159644 (E_RNA) where: Base-Base interactions energy: -454.202 where: short stacking energy: -176.450 Base-Backbone interact. energy: -0.001 local terms energy: -160.956624 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -52.733 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: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -590.823312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.823312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.888714 (E_RNA) where: Base-Base interactions energy: -438.752 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.031 local terms energy: -155.244337 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -599.543201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.543201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.780714 (E_RNA) where: Base-Base interactions energy: -445.795 where: short stacking energy: -175.308 Base-Backbone interact. energy: -0.000 local terms energy: -153.984900 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -48.627 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: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -589.751774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.751774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.971989 (E_RNA) where: Base-Base interactions energy: -435.008 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.000 local terms energy: -154.971890 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -581.068827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.068827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.515304 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.057 local terms energy: -156.019391 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -52.109 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: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -575.562296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.562296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.130470 (E_RNA) where: Base-Base interactions energy: -417.964 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.010 local terms energy: -158.156970 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.143 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: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -575.564677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.564677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.969644 (E_RNA) where: Base-Base interactions energy: -423.991 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.125 local terms energy: -151.854052 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -49.413 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: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -496.433768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.433768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.747427 (E_RNA) where: Base-Base interactions energy: -372.206 where: short stacking energy: -134.270 Base-Backbone interact. energy: 1.292 local terms energy: -128.833587 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 3.314 (S_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: 137 Temperature: 1.300000 Total energy: -490.781043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.781043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.758773 (E_RNA) where: Base-Base interactions energy: -364.428 where: short stacking energy: -128.695 Base-Backbone interact. energy: -0.178 local terms energy: -128.152941 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 1.978 (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: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -514.674503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.674503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.997479 (E_RNA) where: Base-Base interactions energy: -386.009 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.429 local terms energy: -128.559437 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -36.774 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: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -606.300389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.300389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.632283 (E_RNA) where: Base-Base interactions energy: -448.226 where: short stacking energy: -173.735 Base-Backbone interact. energy: -0.002 local terms energy: -158.403956 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -50.100 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: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -596.961188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.961188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.048497 (E_RNA) where: Base-Base interactions energy: -438.587 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.046 local terms energy: -161.561496 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -598.612577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.612577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.790239 (E_RNA) where: Base-Base interactions energy: -444.622 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.001 local terms energy: -154.167191 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -48.881 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: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -599.966871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.966871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.973934 (E_RNA) where: Base-Base interactions energy: -441.521 where: short stacking energy: -170.692 Base-Backbone interact. energy: -0.001 local terms energy: -158.452240 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -48.611 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: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -586.797020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.797020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.161775 (E_RNA) where: Base-Base interactions energy: -428.789 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.127 local terms energy: -159.008709 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -572.747291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.747291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.064873 (E_RNA) where: Base-Base interactions energy: -422.660 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.002 local terms energy: -150.402823 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -50.264 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: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -567.444462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.444462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.948766 (E_RNA) where: Base-Base interactions energy: -426.948 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.038 local terms energy: -140.962958 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -49.948 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: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -507.563164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.563164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.945403 (E_RNA) where: Base-Base interactions energy: -384.634 where: short stacking energy: -140.348 Base-Backbone interact. energy: 0.054 local terms energy: -124.365014 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -513.642677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.642677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.114335 (E_RNA) where: Base-Base interactions energy: -377.624 where: short stacking energy: -143.047 Base-Backbone interact. energy: -1.086 local terms energy: -135.404331 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -40.220 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: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -477.293424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.293424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.062668 (E_RNA) where: Base-Base interactions energy: -358.931 where: short stacking energy: -136.771 Base-Backbone interact. energy: -0.224 local terms energy: -120.907091 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 2.769 (S_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: 139 Temperature: 0.900000 Total energy: -612.004531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.004531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.076997 (E_RNA) where: Base-Base interactions energy: -442.630 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.278 local terms energy: -169.169204 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.952 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: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -607.863527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.863527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.006593 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.156 local terms energy: -166.689895 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -598.901294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.901294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.025108 (E_RNA) where: Base-Base interactions energy: -442.869 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.013 local terms energy: -156.142782 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -49.037 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: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -594.213341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.213341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.703325 (E_RNA) where: Base-Base interactions energy: -432.875 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.289 local terms energy: -161.557664 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -590.251860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.251860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.764888 (E_RNA) where: Base-Base interactions energy: -430.293 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.294 local terms energy: -161.518752 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -579.841286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.841286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.422862 (E_RNA) where: Base-Base interactions energy: -431.914 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.001 local terms energy: -148.508064 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.425 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: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -579.581468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.581468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.255917 (E_RNA) where: Base-Base interactions energy: -429.426 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.002 local terms energy: -150.828478 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -48.498 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: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -491.818456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.818456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.252856 (E_RNA) where: Base-Base interactions energy: -365.414 where: short stacking energy: -130.726 Base-Backbone interact. energy: 1.062 local terms energy: -128.900104 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -33.529 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: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -492.107960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.107960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.549257 (E_RNA) where: Base-Base interactions energy: -372.739 where: short stacking energy: -146.491 Base-Backbone interact. energy: 1.755 local terms energy: -123.565816 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -472.464593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.464593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.692701 (E_RNA) where: Base-Base interactions energy: -351.195 where: short stacking energy: -125.320 Base-Backbone interact. energy: 0.543 local terms energy: -123.041150 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -36.087 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: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -601.627876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.702826 (E_RNA) where: Base-Base interactions energy: -440.861 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.241 local terms energy: -160.601267 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.522 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: 140 Temperature: 0.950000 Total energy: -611.017023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.017023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.172373 (E_RNA) where: Base-Base interactions energy: -441.652 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.001 local terms energy: -169.519549 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -50.045 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: 140 Temperature: 1.000000 Total energy: -596.327077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.327077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.614920 (E_RNA) where: Base-Base interactions energy: -439.279 where: short stacking energy: -167.642 Base-Backbone interact. energy: -0.003 local terms energy: -157.333552 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.589 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: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -600.080889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.080889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.288935 (E_RNA) where: Base-Base interactions energy: -435.174 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.001 local terms energy: -165.114715 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -52.811 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: 140 Temperature: 1.100000 Total energy: -582.887524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.887524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.156261 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.003 local terms energy: -155.119051 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -51.201 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: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -576.319531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.319531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.757197 (E_RNA) where: Base-Base interactions energy: -425.931 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.122 local terms energy: -154.097471 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -565.502698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.502698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.162743 (E_RNA) where: Base-Base interactions energy: -414.397 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.002 local terms energy: -151.763711 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -51.730 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: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -504.642066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.642066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.646144 (E_RNA) where: Base-Base interactions energy: -379.692 where: short stacking energy: -136.080 Base-Backbone interact. energy: 5.585 local terms energy: -131.548766 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -499.837028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.837028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.731352 (E_RNA) where: Base-Base interactions energy: -379.996 where: short stacking energy: -137.004 Base-Backbone interact. energy: -0.025 local terms energy: -120.710090 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -483.247241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.247241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.918223 (E_RNA) where: Base-Base interactions energy: -369.695 where: short stacking energy: -131.812 Base-Backbone interact. energy: 4.416 local terms energy: -120.639706 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -613.573441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.573441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.626303 (E_RNA) where: Base-Base interactions energy: -447.277 where: short stacking energy: -173.506 Base-Backbone interact. energy: -0.002 local terms energy: -167.721704 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -601.355155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.355155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.458379 (E_RNA) where: Base-Base interactions energy: -437.181 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.001 local terms energy: -164.276466 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -51.725 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -588.157501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.157501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.333441 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.004 local terms energy: -160.307333 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -51.668 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: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -592.581139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.581139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.781599 (E_RNA) where: Base-Base interactions energy: -436.593 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.002 local terms energy: -156.187174 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.774 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: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -583.447998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.447998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.167452 (E_RNA) where: Base-Base interactions energy: -420.732 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.000 local terms energy: -163.434903 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -50.301 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: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -584.077240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.077240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.298176 (E_RNA) where: Base-Base interactions energy: -439.947 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.124 local terms energy: -144.227343 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -48.635 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: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -565.612143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.612143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.242408 (E_RNA) where: Base-Base interactions energy: -430.514 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.001 local terms energy: -142.628266 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.901 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -490.235282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.235282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.388319 (E_RNA) where: Base-Base interactions energy: -363.152 where: short stacking energy: -138.391 Base-Backbone interact. energy: 0.578 local terms energy: -130.814747 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -510.347355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.347355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.062963 (E_RNA) where: Base-Base interactions energy: -378.862 where: short stacking energy: -137.820 Base-Backbone interact. energy: 0.185 local terms energy: -132.386054 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -38.716 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: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -479.114261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.114261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.142263 (E_RNA) where: Base-Base interactions energy: -361.299 where: short stacking energy: -132.534 Base-Backbone interact. energy: 0.983 local terms energy: -121.826400 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. 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: -607.511290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.511290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.715716 (E_RNA) where: Base-Base interactions energy: -439.265 where: short stacking energy: -170.166 Base-Backbone interact. energy: -0.294 local terms energy: -168.157348 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -50.344 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: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -597.983568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.983568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.200515 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.019 local terms energy: -162.456674 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -601.545307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.545307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.701403 (E_RNA) where: Base-Base interactions energy: -441.354 where: short stacking energy: -176.660 Base-Backbone interact. energy: -0.012 local terms energy: -160.334527 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -50.937 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: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -583.412284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.412284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.617529 (E_RNA) where: Base-Base interactions energy: -421.948 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.002 local terms energy: -162.636085 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -586.090156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.090156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.244957 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.009 local terms energy: -156.563592 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.811 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: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -574.614381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.614381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.911951 (E_RNA) where: Base-Base interactions energy: -430.288 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.005 local terms energy: -144.618669 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -50.352 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: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -571.825737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.825737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.158805 (E_RNA) where: Base-Base interactions energy: -421.213 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.017 local terms energy: -150.929317 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -49.266 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: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -484.017445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.017445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.168454 (E_RNA) where: Base-Base interactions energy: -344.188 where: short stacking energy: -128.420 Base-Backbone interact. energy: -0.009 local terms energy: -144.971628 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 5.151 (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: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -504.517055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.517055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.295981 (E_RNA) where: Base-Base interactions energy: -373.318 where: short stacking energy: -141.458 Base-Backbone interact. energy: -0.635 local terms energy: -132.343521 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -467.141483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.141483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.777711 (E_RNA) where: Base-Base interactions energy: -343.392 where: short stacking energy: -127.800 Base-Backbone interact. energy: 0.342 local terms energy: -126.727195 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. 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: -608.022769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.022769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.080521 (E_RNA) where: Base-Base interactions energy: -443.840 where: short stacking energy: -172.509 Base-Backbone interact. energy: -0.000 local terms energy: -164.239939 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.125 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: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -603.412396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.412396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.634449 (E_RNA) where: Base-Base interactions energy: -433.769 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.001 local terms energy: -169.863920 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.041 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: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -598.885564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.885564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.147925 (E_RNA) where: Base-Base interactions energy: -442.385 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.002 local terms energy: -156.786320 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -592.535822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.535822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.685446 (E_RNA) where: Base-Base interactions energy: -432.669 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.123 local terms energy: -159.893234 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -51.383 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: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -595.156896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.156896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.298245 (E_RNA) where: Base-Base interactions energy: -442.688 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.122 local terms energy: -152.487591 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.722 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: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -573.985491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.985491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.460192 (E_RNA) where: Base-Base interactions energy: -429.703 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.002 local terms energy: -147.633626 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.878 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -577.478418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.478418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.929900 (E_RNA) where: Base-Base interactions energy: -425.991 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.005 local terms energy: -151.933712 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.721 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: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -517.811424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.811424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.025047 (E_RNA) where: Base-Base interactions energy: -376.990 where: short stacking energy: -139.930 Base-Backbone interact. energy: 0.313 local terms energy: -142.375196 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -468.334988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.334988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486762 (E_RNA) where: Base-Base interactions energy: -342.868 where: short stacking energy: -123.574 Base-Backbone interact. energy: -0.227 local terms energy: -127.391825 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 2.152 (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: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -481.559278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.559278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.416664 (E_RNA) where: Base-Base interactions energy: -364.457 where: short stacking energy: -136.701 Base-Backbone interact. energy: 3.899 local terms energy: -125.858841 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. 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: -605.188531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.188531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.218537 (E_RNA) where: Base-Base interactions energy: -445.670 where: short stacking energy: -172.235 Base-Backbone interact. energy: -0.290 local terms energy: -159.259038 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -52.096 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: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -602.344416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.344416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.639483 (E_RNA) where: Base-Base interactions energy: -439.335 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.000 local terms energy: -163.303978 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -49.741 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: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -597.288056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.288056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.738777 (E_RNA) where: Base-Base interactions energy: -432.663 where: short stacking energy: -173.555 Base-Backbone interact. energy: -0.003 local terms energy: -165.072566 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -50.563 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: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -596.578864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.578864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.725510 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.042 local terms energy: -155.806885 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -49.273 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: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -577.730202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.730202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.008010 (E_RNA) where: Base-Base interactions energy: -425.927 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.044 local terms energy: -154.241000 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -580.020764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.020764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.522814 (E_RNA) where: Base-Base interactions energy: -427.277 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.001 local terms energy: -153.923005 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -520.578199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.578199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.429578 (E_RNA) where: Base-Base interactions energy: -387.990 where: short stacking energy: -142.901 Base-Backbone interact. energy: -1.448 local terms energy: -132.454272 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -568.070037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.070037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.707123 (E_RNA) where: Base-Base interactions energy: -417.954 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.002 local terms energy: -150.751716 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -47.934 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: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -485.655978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.655978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.390224 (E_RNA) where: Base-Base interactions energy: -374.857 where: short stacking energy: -138.899 Base-Backbone interact. energy: -0.865 local terms energy: -110.668143 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -35.948 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: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -442.770699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.770699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.422729 (E_RNA) where: Base-Base interactions energy: -320.776 where: short stacking energy: -129.876 Base-Backbone interact. energy: -0.103 local terms energy: -129.543610 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. 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: -607.676582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.676582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.850495 (E_RNA) where: Base-Base interactions energy: -448.632 where: short stacking energy: -172.778 Base-Backbone interact. energy: -0.001 local terms energy: -159.216828 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -52.608 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: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -601.798355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.798355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.909099 (E_RNA) where: Base-Base interactions energy: -445.467 where: short stacking energy: -171.766 Base-Backbone interact. energy: -0.004 local terms energy: -156.437396 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -48.938 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: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -595.936463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.936463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.271003 (E_RNA) where: Base-Base interactions energy: -435.198 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.003 local terms energy: -161.069359 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -49.740 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: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -580.661415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.661415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.146698 (E_RNA) where: Base-Base interactions energy: -432.061 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.042 local terms energy: -151.641374 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.598 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -592.959042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.959042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.426080 (E_RNA) where: Base-Base interactions energy: -435.089 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.000 local terms energy: -158.336844 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -50.020 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: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -565.147669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.147669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498920 (E_RNA) where: Base-Base interactions energy: -421.139 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.620 local terms energy: -147.171571 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -510.662437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.662437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.108308 (E_RNA) where: Base-Base interactions energy: -385.398 where: short stacking energy: -139.352 Base-Backbone interact. energy: 0.530 local terms energy: -127.527468 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -561.729434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.729434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.833353 (E_RNA) where: Base-Base interactions energy: -417.162 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.004 local terms energy: -144.666924 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -50.058 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: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -489.464101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.464101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.254856 (E_RNA) where: Base-Base interactions energy: -364.588 where: short stacking energy: -138.497 Base-Backbone interact. energy: 2.036 local terms energy: -129.703513 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -459.528852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.528852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.332611 (E_RNA) where: Base-Base interactions energy: -355.024 where: short stacking energy: -126.464 Base-Backbone interact. energy: -0.203 local terms energy: -111.105536 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -612.981743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.981743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.081245 (E_RNA) where: Base-Base interactions energy: -451.231 where: short stacking energy: -173.509 Base-Backbone interact. energy: -0.003 local terms energy: -161.847036 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -50.451 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: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -600.980084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.980084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.241180 (E_RNA) where: Base-Base interactions energy: -440.747 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.001 local terms energy: -160.492880 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -48.357 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: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -592.214710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.214710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.401212 (E_RNA) where: Base-Base interactions energy: -427.485 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.001 local terms energy: -166.917789 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -592.115210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.115210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.317798 (E_RNA) where: Base-Base interactions energy: -432.833 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.002 local terms energy: -159.483514 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -50.346 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: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -577.596718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.596718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.917752 (E_RNA) where: Base-Base interactions energy: -422.315 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.022 local terms energy: -156.759961 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -582.407538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.407538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.866166 (E_RNA) where: Base-Base interactions energy: -425.398 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.014 local terms energy: -157.454184 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -51.660 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: 146 Temperature: 1.200000 Total energy: -570.130195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.130195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.603861 (E_RNA) where: Base-Base interactions energy: -412.527 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.122 local terms energy: -157.955079 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -48.694 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: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -505.556128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.556128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.383339 (E_RNA) where: Base-Base interactions energy: -371.955 where: short stacking energy: -132.632 Base-Backbone interact. energy: -0.654 local terms energy: -133.774496 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -39.622 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: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -507.746049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.746049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.419239 (E_RNA) where: Base-Base interactions energy: -377.287 where: short stacking energy: -136.906 Base-Backbone interact. energy: -0.294 local terms energy: -130.837698 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -39.079 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: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -509.187710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.187710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.547893 (E_RNA) where: Base-Base interactions energy: -383.216 where: short stacking energy: -139.117 Base-Backbone interact. energy: -0.156 local terms energy: -127.176129 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -614.846348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.846348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.888653 (E_RNA) where: Base-Base interactions energy: -450.241 where: short stacking energy: -174.213 Base-Backbone interact. energy: -0.001 local terms energy: -164.646458 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -51.647 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: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -598.584568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.584568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.847548 (E_RNA) where: Base-Base interactions energy: -441.054 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.001 local terms energy: -158.777253 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -592.743476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.743476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840785 (E_RNA) where: Base-Base interactions energy: -437.754 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.009 local terms energy: -155.077352 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -48.853 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: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -594.366838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.366838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.737818 (E_RNA) where: Base-Base interactions energy: -432.133 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.000 local terms energy: -162.604469 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -52.069 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: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -587.023160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.023160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.216254 (E_RNA) where: Base-Base interactions energy: -429.106 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.016 local terms energy: -158.094069 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -51.254 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: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -581.426422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.426422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.698092 (E_RNA) where: Base-Base interactions energy: -448.141 where: short stacking energy: -173.895 Base-Backbone interact. energy: -0.000 local terms energy: -133.556871 where: bonds (distance) C4'-P energy: -11.082 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -50.702 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: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -567.659547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.659547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.938577 (E_RNA) where: Base-Base interactions energy: -418.734 where: short stacking energy: -162.215 Base-Backbone interact. energy: -0.003 local terms energy: -149.201301 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.967 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -526.706948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.706948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.760952 (E_RNA) where: Base-Base interactions energy: -401.108 where: short stacking energy: -148.009 Base-Backbone interact. energy: -0.131 local terms energy: -125.521499 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -39.755 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: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -492.257998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.257998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.887670 (E_RNA) where: Base-Base interactions energy: -359.467 where: short stacking energy: -133.829 Base-Backbone interact. energy: 0.643 local terms energy: -138.523244 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -505.277929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.277929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.874166 (E_RNA) where: Base-Base interactions energy: -372.099 where: short stacking energy: -132.881 Base-Backbone interact. energy: -0.049 local terms energy: -133.725706 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -39.043 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: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -606.056356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.056356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.538016 (E_RNA) where: Base-Base interactions energy: -446.699 where: short stacking energy: -174.174 Base-Backbone interact. energy: -0.001 local terms energy: -159.838992 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -49.346 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: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -598.217876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.217876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.422046 (E_RNA) where: Base-Base interactions energy: -432.877 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.000 local terms energy: -165.575660 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -604.637234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.637234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.937483 (E_RNA) where: Base-Base interactions energy: -445.408 where: short stacking energy: -177.306 Base-Backbone interact. energy: -0.001 local terms energy: -159.528763 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -51.992 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: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -581.960607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.960607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.392413 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.005 local terms energy: -148.508294 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -49.340 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: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -577.966382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.966382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.306242 (E_RNA) where: Base-Base interactions energy: -423.259 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.001 local terms energy: -155.046142 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.922 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: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -572.480530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.480530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.211498 (E_RNA) where: Base-Base interactions energy: -428.851 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.004 local terms energy: -146.662867 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -524.880719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.880719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.280214 (E_RNA) where: Base-Base interactions energy: -399.972 where: short stacking energy: -149.932 Base-Backbone interact. energy: 1.857 local terms energy: -127.164738 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -38.220 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: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -564.889231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.889231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.683495 (E_RNA) where: Base-Base interactions energy: -418.499 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.122 local terms energy: -148.111918 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -515.672912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.672912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.329998 (E_RNA) where: Base-Base interactions energy: -387.774 where: short stacking energy: -143.064 Base-Backbone interact. energy: 0.144 local terms energy: -128.700234 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -37.959 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: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -484.416230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.416230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.120172 (E_RNA) where: Base-Base interactions energy: -374.657 where: short stacking energy: -136.650 Base-Backbone interact. energy: 2.467 local terms energy: -113.404659 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -612.087876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.087876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.447672 (E_RNA) where: Base-Base interactions energy: -439.269 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.001 local terms energy: -173.177225 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -51.587 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: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -600.150748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.150748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.289488 (E_RNA) where: Base-Base interactions energy: -441.035 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.001 local terms energy: -159.253728 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -50.276 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: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -597.573288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.573288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.802973 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.008 local terms energy: -167.619576 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -589.707948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.707948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.784826 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.000 local terms energy: -160.340174 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -50.183 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: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -583.344667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.344667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.797427 (E_RNA) where: Base-Base interactions energy: -423.693 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.014 local terms energy: -160.090439 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -51.933 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: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -578.349407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.349407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.149186 (E_RNA) where: Base-Base interactions energy: -433.257 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.064 local terms energy: -145.827901 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -48.325 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: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -510.766547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.766547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.576336 (E_RNA) where: Base-Base interactions energy: -376.254 where: short stacking energy: -143.610 Base-Backbone interact. energy: -0.745 local terms energy: -136.577087 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 2.810 (S_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: 149 Temperature: 1.250000 Total energy: -565.910857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.910857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.048187 (E_RNA) where: Base-Base interactions energy: -417.991 where: short stacking energy: -152.651 Base-Backbone interact. energy: -0.007 local terms energy: -148.050665 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -50.804 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: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -512.557596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.557596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.873463 (E_RNA) where: Base-Base interactions energy: -381.978 where: short stacking energy: -142.898 Base-Backbone interact. energy: 0.207 local terms energy: -131.103261 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -42.070 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: 149 Temperature: 1.350000 Total energy: -488.123261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.123261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.538587 (E_RNA) where: Base-Base interactions energy: -363.580 where: short stacking energy: -131.560 Base-Backbone interact. energy: 7.819 local terms energy: -134.852929 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -612.496211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.496211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.632794 (E_RNA) where: Base-Base interactions energy: -446.553 where: short stacking energy: -177.982 Base-Backbone interact. energy: -0.000 local terms energy: -166.079906 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -50.146 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: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -607.030070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.030070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.070020 (E_RNA) where: Base-Base interactions energy: -446.828 where: short stacking energy: -172.929 Base-Backbone interact. energy: -0.001 local terms energy: -160.240941 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -51.543 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: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -599.088804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.088804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.377308 (E_RNA) where: Base-Base interactions energy: -436.181 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.002 local terms energy: -163.193964 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -51.209 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: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -587.675228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.675228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.207282 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.003 local terms energy: -164.187733 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -576.106341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.106341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.848627 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.000 local terms energy: -151.383486 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -574.083287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.083287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.117286 (E_RNA) where: Base-Base interactions energy: -431.601 where: short stacking energy: -170.020 Base-Backbone interact. energy: -0.000 local terms energy: -142.515515 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -49.225 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: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -566.695899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.695899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.909873 (E_RNA) where: Base-Base interactions energy: -425.974 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.172 local terms energy: -141.029984 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -507.938130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.938130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.837211 (E_RNA) where: Base-Base interactions energy: -375.658 where: short stacking energy: -137.700 Base-Backbone interact. energy: 0.936 local terms energy: -134.115145 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -36.024 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: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -505.039454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.039454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.626567 (E_RNA) where: Base-Base interactions energy: -368.212 where: short stacking energy: -135.831 Base-Backbone interact. energy: -0.621 local terms energy: -139.282883 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -501.290874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.290874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.057450 (E_RNA) where: Base-Base interactions energy: -373.302 where: short stacking energy: -143.655 Base-Backbone interact. energy: 1.347 local terms energy: -130.102651 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -41.925 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: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -611.082145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.082145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.090478 (E_RNA) where: Base-Base interactions energy: -447.792 where: short stacking energy: -176.225 Base-Backbone interact. energy: -0.001 local terms energy: -163.297400 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -52.374 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: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -605.558010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.558010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.690860 (E_RNA) where: Base-Base interactions energy: -442.284 where: short stacking energy: -174.993 Base-Backbone interact. energy: -0.001 local terms energy: -163.406666 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -51.376 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -600.142451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.142451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.288308 (E_RNA) where: Base-Base interactions energy: -435.141 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.197 local terms energy: -164.951211 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -50.847 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: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -583.649864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.649864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.981336 (E_RNA) where: Base-Base interactions energy: -428.769 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.467 local terms energy: -154.920366 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -586.731193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.731193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.900009 (E_RNA) where: Base-Base interactions energy: -432.807 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.001 local terms energy: -154.820217 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -568.484968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.484968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.094521 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.003 local terms energy: -139.888658 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -49.725 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: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -578.100014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.100014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.457042 (E_RNA) where: Base-Base interactions energy: -419.238 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.001 local terms energy: -159.218074 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -48.970 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: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -527.172388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.172388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.559775 (E_RNA) where: Base-Base interactions energy: -390.926 where: short stacking energy: -144.965 Base-Backbone interact. energy: -0.198 local terms energy: -138.435256 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 2.387 (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: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -501.316689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.316689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.517087 (E_RNA) where: Base-Base interactions energy: -375.539 where: short stacking energy: -142.464 Base-Backbone interact. energy: 0.038 local terms energy: -128.016334 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 2.200 (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: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -494.635067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.635067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.246124 (E_RNA) where: Base-Base interactions energy: -376.873 where: short stacking energy: -143.015 Base-Backbone interact. energy: -0.050 local terms energy: -118.323145 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -40.061 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: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -612.564693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.564693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.666546 (E_RNA) where: Base-Base interactions energy: -450.679 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.241 local terms energy: -161.746079 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -50.113 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: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -609.812150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.812150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.945966 (E_RNA) where: Base-Base interactions energy: -438.144 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.001 local terms energy: -171.800913 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -50.951 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: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -592.834848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.834848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.960087 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.239 local terms energy: -152.310882 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -49.271 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: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -582.940667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.940667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.042109 (E_RNA) where: Base-Base interactions energy: -430.546 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.006 local terms energy: -152.869801 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -590.118385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.118385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.532049 (E_RNA) where: Base-Base interactions energy: -437.282 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.203 local terms energy: -153.046353 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.801 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: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -575.106968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.106968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.494004 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.002 local terms energy: -153.694982 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -570.558856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.558856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.776558 (E_RNA) where: Base-Base interactions energy: -429.394 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.001 local terms energy: -141.381064 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -48.941 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: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -513.341437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.341437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.105889 (E_RNA) where: Base-Base interactions energy: -390.967 where: short stacking energy: -146.174 Base-Backbone interact. energy: -0.045 local terms energy: -124.093864 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 1.764 (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: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -515.035207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.035207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.027874 (E_RNA) where: Base-Base interactions energy: -387.615 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.686 local terms energy: -127.727165 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -38.496 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: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -488.107749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.107749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.614769 (E_RNA) where: Base-Base interactions energy: -365.895 where: short stacking energy: -136.352 Base-Backbone interact. energy: -0.456 local terms energy: -123.264293 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 1.507 (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: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -612.552242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.552242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.060920 (E_RNA) where: Base-Base interactions energy: -448.092 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.001 local terms energy: -164.968848 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -51.054 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: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -618.295113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.295113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.368464 (E_RNA) where: Base-Base interactions energy: -454.625 where: short stacking energy: -176.271 Base-Backbone interact. energy: -0.001 local terms energy: -163.742529 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -52.801 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: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -596.094890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.094890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.265843 (E_RNA) where: Base-Base interactions energy: -438.326 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.000 local terms energy: -157.940072 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.263 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: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -598.006987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.006987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.300249 (E_RNA) where: Base-Base interactions energy: -436.975 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.023 local terms energy: -162.830268 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -578.584359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.584359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.842565 (E_RNA) where: Base-Base interactions energy: -428.975 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.000 local terms energy: -150.198077 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -569.270968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.270968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.490565 (E_RNA) where: Base-Base interactions energy: -419.656 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.003 local terms energy: -150.271222 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -572.745728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.745728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.092082 (E_RNA) where: Base-Base interactions energy: -424.541 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.128 local terms energy: -148.423468 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -48.298 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: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -505.423980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.423980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.795710 (E_RNA) where: Base-Base interactions energy: -384.180 where: short stacking energy: -148.866 Base-Backbone interact. energy: 0.335 local terms energy: -124.950417 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -527.921904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.921904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.573022 (E_RNA) where: Base-Base interactions energy: -390.875 where: short stacking energy: -143.973 Base-Backbone interact. energy: -0.048 local terms energy: -137.860968 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -488.134798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.134798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.885352 (E_RNA) where: Base-Base interactions energy: -369.242 where: short stacking energy: -142.663 Base-Backbone interact. energy: 2.234 local terms energy: -127.877164 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -606.918615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.918615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.124137 (E_RNA) where: Base-Base interactions energy: -450.594 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.002 local terms energy: -156.528611 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -51.443 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: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -605.321018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.321018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.463581 (E_RNA) where: Base-Base interactions energy: -441.522 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.001 local terms energy: -163.941263 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -50.539 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: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -610.096113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.096113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.273498 (E_RNA) where: Base-Base interactions energy: -441.047 where: short stacking energy: -172.503 Base-Backbone interact. energy: -0.001 local terms energy: -169.224671 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.506 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: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -590.183345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.183345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.370396 (E_RNA) where: Base-Base interactions energy: -430.762 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.001 local terms energy: -161.976710 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -599.416701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.416701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.689624 (E_RNA) where: Base-Base interactions energy: -442.194 where: short stacking energy: -174.355 Base-Backbone interact. energy: -0.003 local terms energy: -157.493066 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -49.184 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: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -579.030476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.540615 (E_RNA) where: Base-Base interactions energy: -433.363 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.043 local terms energy: -146.133918 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -49.802 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: 154 Temperature: 1.200000 Total energy: -574.572535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.572535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.874493 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.296 local terms energy: -148.191892 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -47.367 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: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -493.560546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.560546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.856737 (E_RNA) where: Base-Base interactions energy: -370.126 where: short stacking energy: -129.509 Base-Backbone interact. energy: -0.010 local terms energy: -124.721146 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -37.488 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: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -554.975629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.975629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.192602 (E_RNA) where: Base-Base interactions energy: -411.634 where: short stacking energy: -155.910 Base-Backbone interact. energy: -0.004 local terms energy: -143.553992 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -48.686 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: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -500.337319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.337319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.726022 (E_RNA) where: Base-Base interactions energy: -362.184 where: short stacking energy: -141.597 Base-Backbone interact. energy: 1.029 local terms energy: -144.571305 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -609.449032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.449032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.712892 (E_RNA) where: Base-Base interactions energy: -444.735 where: short stacking energy: -174.484 Base-Backbone interact. energy: -0.001 local terms energy: -164.977320 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -48.069 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: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -602.889663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.889663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.055685 (E_RNA) where: Base-Base interactions energy: -445.833 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.000 local terms energy: -157.222356 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -50.172 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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -601.802595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.802595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.859047 (E_RNA) where: Base-Base interactions energy: -434.967 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.000 local terms energy: -166.891462 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -52.654 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: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -593.470995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.470995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.635390 (E_RNA) where: Base-Base interactions energy: -440.245 where: short stacking energy: -168.235 Base-Backbone interact. energy: -0.029 local terms energy: -153.361784 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -51.043 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -586.976142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.976142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.324467 (E_RNA) where: Base-Base interactions energy: -437.770 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.001 local terms energy: -149.554102 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.487 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -585.728373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.728373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.038828 (E_RNA) where: Base-Base interactions energy: -429.043 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.013 local terms energy: -156.982987 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -47.189 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: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -571.818831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.818831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.388263 (E_RNA) where: Base-Base interactions energy: -418.035 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.122 local terms energy: -154.231079 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -47.883 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: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -562.492858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.492858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.051966 (E_RNA) where: Base-Base interactions energy: -419.519 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.003 local terms energy: -143.530284 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -46.983 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: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -490.985331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.985331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.887676 (E_RNA) where: Base-Base interactions energy: -358.539 where: short stacking energy: -135.885 Base-Backbone interact. energy: -0.004 local terms energy: -134.344267 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 1.902 (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: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -482.878629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.878629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.828443 (E_RNA) where: Base-Base interactions energy: -369.271 where: short stacking energy: -138.421 Base-Backbone interact. energy: 2.373 local terms energy: -120.929891 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -9.042 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -612.288171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.288171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.545156 (E_RNA) where: Base-Base interactions energy: -449.298 where: short stacking energy: -175.915 Base-Backbone interact. energy: -0.000 local terms energy: -163.246891 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -50.293 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: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -598.691413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.691413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.832316 (E_RNA) where: Base-Base interactions energy: -442.857 where: short stacking energy: -172.393 Base-Backbone interact. energy: -0.240 local terms energy: -155.734432 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -50.102 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: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -595.472606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.472606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.214670 (E_RNA) where: Base-Base interactions energy: -431.495 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.001 local terms energy: -164.718923 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -50.297 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: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -598.148545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.148545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.485518 (E_RNA) where: Base-Base interactions energy: -437.450 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.453 local terms energy: -160.582707 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -50.214 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: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -577.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.845441 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.000 local terms energy: -154.123168 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -50.510 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: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -583.647062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.647062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.866549 (E_RNA) where: Base-Base interactions energy: -432.676 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.003 local terms energy: -151.188042 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.473 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: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -570.898558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.898558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.271065 (E_RNA) where: Base-Base interactions energy: -428.377 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.003 local terms energy: -142.891066 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -46.414 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: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -581.557568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.557568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.616599 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.000 local terms energy: -153.429363 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -48.726 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: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -497.893500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.893500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.163862 (E_RNA) where: Base-Base interactions energy: -375.227 where: short stacking energy: -141.479 Base-Backbone interact. energy: 0.439 local terms energy: -124.780030 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -498.221124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.221124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.747208 (E_RNA) where: Base-Base interactions energy: -369.083 where: short stacking energy: -137.301 Base-Backbone interact. energy: 1.909 local terms energy: -131.573225 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -40.564 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: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -618.882559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.882559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.970350 (E_RNA) where: Base-Base interactions energy: -451.505 where: short stacking energy: -171.957 Base-Backbone interact. energy: -0.002 local terms energy: -167.463518 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.762 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: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -598.233456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.233456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.379957 (E_RNA) where: Base-Base interactions energy: -439.591 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.001 local terms energy: -158.788368 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -47.494 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: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -590.583688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.583688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.821174 (E_RNA) where: Base-Base interactions energy: -438.242 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.001 local terms energy: -152.577657 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -51.308 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: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -604.188575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.188575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.381255 (E_RNA) where: Base-Base interactions energy: -441.445 where: short stacking energy: -175.846 Base-Backbone interact. energy: -0.240 local terms energy: -162.696247 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -53.101 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: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -580.413910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.413910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.657590 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.083 local terms energy: -151.342771 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -47.251 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: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -571.118472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.118472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.402524 (E_RNA) where: Base-Base interactions energy: -415.017 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.006 local terms energy: -156.379805 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -49.104 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -572.596874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.596874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.972560 (E_RNA) where: Base-Base interactions energy: -419.564 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.001 local terms energy: -153.407570 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -50.353 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: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -574.921564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.921564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.977905 (E_RNA) where: Base-Base interactions energy: -424.032 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.042 local terms energy: -150.904268 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -48.967 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: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -499.569695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.569695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.269921 (E_RNA) where: Base-Base interactions energy: -374.780 where: short stacking energy: -142.371 Base-Backbone interact. energy: 0.245 local terms energy: -131.489488 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -480.342861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.342861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.954947 (E_RNA) where: Base-Base interactions energy: -351.258 where: short stacking energy: -126.719 Base-Backbone interact. energy: -0.164 local terms energy: -129.533446 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -39.076 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: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -609.286498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.286498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.520820 (E_RNA) where: Base-Base interactions energy: -444.012 where: short stacking energy: -175.355 Base-Backbone interact. energy: -0.001 local terms energy: -165.507701 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -51.076 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: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -599.996488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.996488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.046094 (E_RNA) where: Base-Base interactions energy: -444.221 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.004 local terms energy: -155.820956 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -49.618 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: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -596.532841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.532841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.645474 (E_RNA) where: Base-Base interactions energy: -439.603 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.002 local terms energy: -157.039947 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -48.617 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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -593.716528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.716528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.975648 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -174.831 Base-Backbone interact. energy: -0.002 local terms energy: -159.662085 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -573.408385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.408385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.697763 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.001 local terms energy: -152.725270 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -48.100 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: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -574.782141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.782141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.343903 (E_RNA) where: Base-Base interactions energy: -424.248 where: short stacking energy: -167.461 Base-Backbone interact. energy: -0.588 local terms energy: -150.507300 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -47.046 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: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -570.471503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.471503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.778903 (E_RNA) where: Base-Base interactions energy: -416.768 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.000 local terms energy: -154.010243 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -50.611 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: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -581.606984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.606984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.988424 (E_RNA) where: Base-Base interactions energy: -430.793 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.001 local terms energy: -151.319769 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -482.090783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.090783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.849488 (E_RNA) where: Base-Base interactions energy: -350.990 where: short stacking energy: -127.211 Base-Backbone interact. energy: -0.391 local terms energy: -132.468997 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -35.292 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: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -478.807404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.807404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.175937 (E_RNA) where: Base-Base interactions energy: -348.060 where: short stacking energy: -121.600 Base-Backbone interact. energy: -0.226 local terms energy: -132.890418 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 2.369 (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: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -612.509807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.509807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.655173 (E_RNA) where: Base-Base interactions energy: -444.431 where: short stacking energy: -178.786 Base-Backbone interact. energy: -0.001 local terms energy: -168.223141 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -52.820 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: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -598.071691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.071691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.272364 (E_RNA) where: Base-Base interactions energy: -443.805 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.003 local terms energy: -154.464052 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -51.350 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: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -597.540076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.540076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.979734 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.007 local terms energy: -162.873645 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -49.865 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: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -589.084830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.084830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.624423 (E_RNA) where: Base-Base interactions energy: -443.661 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.005 local terms energy: -145.958824 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -50.983 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: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -587.603945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.603945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.696843 (E_RNA) where: Base-Base interactions energy: -439.420 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.000 local terms energy: -149.943178 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -583.580089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.580089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.787507 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.001 local terms energy: -154.840574 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -49.767 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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -570.987223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.987223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.498042 (E_RNA) where: Base-Base interactions energy: -424.176 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.005 local terms energy: -147.317124 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -50.992 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: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -557.817485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.817485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.168631 (E_RNA) where: Base-Base interactions energy: -423.589 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.004 local terms energy: -134.576090 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -51.132 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: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -465.271783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.271783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.380368 (E_RNA) where: Base-Base interactions energy: -344.093 where: short stacking energy: -123.150 Base-Backbone interact. energy: -0.014 local terms energy: -123.274065 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. 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: -494.456823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.456823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.159898 (E_RNA) where: Base-Base interactions energy: -373.398 where: short stacking energy: -135.574 Base-Backbone interact. energy: -0.467 local terms energy: -124.294658 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 3.703 (S_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: 160 Temperature: 0.900000 Total energy: -613.788577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.788577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.960685 (E_RNA) where: Base-Base interactions energy: -451.577 where: short stacking energy: -175.723 Base-Backbone interact. energy: -0.004 local terms energy: -162.379727 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -51.330 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: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -600.173640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.173640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.372251 (E_RNA) where: Base-Base interactions energy: -441.849 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.124 local terms energy: -158.399600 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.679 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: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -590.793796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.793796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.948701 (E_RNA) where: Base-Base interactions energy: -436.785 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.007 local terms energy: -154.156485 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -49.777 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: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -577.533744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.533744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.913406 (E_RNA) where: Base-Base interactions energy: -430.707 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.247 local terms energy: -146.958914 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.319 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: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -582.220548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.220548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.314984 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.289 local terms energy: -152.146898 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -43.938 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: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -578.852030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.852030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.365355 (E_RNA) where: Base-Base interactions energy: -427.398 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.002 local terms energy: -151.965765 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -49.109 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: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -567.468376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.468376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.784455 (E_RNA) where: Base-Base interactions energy: -424.498 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.000 local terms energy: -143.488510 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -572.252868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.252868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.503067 (E_RNA) where: Base-Base interactions energy: -422.045 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.124 local terms energy: -150.334037 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -50.775 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: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -501.696106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.696106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.712444 (E_RNA) where: Base-Base interactions energy: -363.905 where: short stacking energy: -137.731 Base-Backbone interact. energy: -0.318 local terms energy: -140.489871 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -435.281162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.281162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.874725 (E_RNA) where: Base-Base interactions energy: -322.415 where: short stacking energy: -118.862 Base-Backbone interact. energy: -0.303 local terms energy: -115.156580 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 2.594 (S_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: 161 Temperature: 0.900000 Total energy: -610.812803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.812803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.932992 (E_RNA) where: Base-Base interactions energy: -442.421 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.001 local terms energy: -168.511324 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -50.453 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: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -599.222791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.222791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.424031 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.001 local terms energy: -163.165080 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.403 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -596.672202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.672202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.715642 (E_RNA) where: Base-Base interactions energy: -439.808 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.280 local terms energy: -156.627715 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -48.484 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: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -585.783470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.783470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.372086 (E_RNA) where: Base-Base interactions energy: -435.431 where: short stacking energy: -170.753 Base-Backbone interact. energy: 0.098 local terms energy: -151.038946 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -49.802 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: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -583.074095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.074095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.797452 (E_RNA) where: Base-Base interactions energy: -425.502 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.000 local terms energy: -158.294918 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.157 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: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -580.173511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.173511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.534620 (E_RNA) where: Base-Base interactions energy: -423.196 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.000 local terms energy: -157.338542 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -48.828 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: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -572.678785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.678785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.908642 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -163.502 Base-Backbone interact. energy: 1.926 local terms energy: -145.320519 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -50.532 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: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -505.456773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.456773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.832969 (E_RNA) where: Base-Base interactions energy: -380.674 where: short stacking energy: -139.246 Base-Backbone interact. energy: 1.883 local terms energy: -128.042024 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 1.376 (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: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -551.611376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.611376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.057522 (E_RNA) where: Base-Base interactions energy: -398.274 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.014 local terms energy: -153.768992 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -48.887 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: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -436.873585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.873585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.824823 (E_RNA) where: Base-Base interactions energy: -335.781 where: short stacking energy: -119.264 Base-Backbone interact. energy: -0.120 local terms energy: -103.923832 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: 2.951 (S_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: 162 Temperature: 0.900000 Total energy: -616.132640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.132640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.273571 (E_RNA) where: Base-Base interactions energy: -445.496 where: short stacking energy: -171.260 Base-Backbone interact. energy: -0.001 local terms energy: -170.775960 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -52.100 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: 162 Temperature: 0.950000 Total energy: -594.579606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.579606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.902765 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.003 local terms energy: -160.445955 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -593.305553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.305553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.792581 (E_RNA) where: Base-Base interactions energy: -434.115 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.003 local terms energy: -159.675372 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -51.021 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: 162 Temperature: 1.050000 Total energy: -598.621242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.621242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.099859 (E_RNA) where: Base-Base interactions energy: -432.520 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.004 local terms energy: -166.575236 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -50.820 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: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -582.798670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.798670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.309176 (E_RNA) where: Base-Base interactions energy: -427.955 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.244 local terms energy: -155.412672 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -587.214569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.214569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453025 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -170.224 Base-Backbone interact. energy: -0.630 local terms energy: -160.423399 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -51.771 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: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -571.990294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.990294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.624890 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.123 local terms energy: -149.526073 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. 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: -507.552099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.552099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.293577 (E_RNA) where: Base-Base interactions energy: -375.334 where: short stacking energy: -139.324 Base-Backbone interact. energy: 1.792 local terms energy: -135.751411 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -40.357 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: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -550.930225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.930225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.619433 (E_RNA) where: Base-Base interactions energy: -413.287 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.030 local terms energy: -138.301767 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -46.574 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: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -418.242536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.242536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.767292 (E_RNA) where: Base-Base interactions energy: -306.342 where: short stacking energy: -117.422 Base-Backbone interact. energy: -0.943 local terms energy: -117.482208 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 6.525 (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: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -616.581832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.581832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.742493 (E_RNA) where: Base-Base interactions energy: -445.811 where: short stacking energy: -175.132 Base-Backbone interact. energy: -0.002 local terms energy: -170.929502 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -52.601 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: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -597.151172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.151172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.282511 (E_RNA) where: Base-Base interactions energy: -436.928 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.001 local terms energy: -160.352873 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -50.548 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: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -595.673576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.673576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.811346 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.001 local terms energy: -155.793370 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -586.615856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.615856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.765655 (E_RNA) where: Base-Base interactions energy: -424.126 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.122 local terms energy: -162.518356 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -49.665 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: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -583.238365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.238365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.456795 (E_RNA) where: Base-Base interactions energy: -430.572 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.004 local terms energy: -152.985888 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -578.958718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.958718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.395889 (E_RNA) where: Base-Base interactions energy: -425.680 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.595 local terms energy: -153.121088 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -51.574 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: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -578.606125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.606125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.705118 (E_RNA) where: Base-Base interactions energy: -431.527 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.001 local terms energy: -147.177176 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -49.432 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: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -561.902708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.902708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.242659 (E_RNA) where: Base-Base interactions energy: -410.122 where: short stacking energy: -149.845 Base-Backbone interact. energy: -0.004 local terms energy: -152.116649 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -48.961 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: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -498.439022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.439022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.340988 (E_RNA) where: Base-Base interactions energy: -370.704 where: short stacking energy: -140.339 Base-Backbone interact. energy: 1.708 local terms energy: -133.344682 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 3.902 (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: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -508.295118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.295118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.851845 (E_RNA) where: Base-Base interactions energy: -380.661 where: short stacking energy: -147.403 Base-Backbone interact. energy: -0.211 local terms energy: -129.505117 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -610.937358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.937358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.042270 (E_RNA) where: Base-Base interactions energy: -445.394 where: short stacking energy: -171.816 Base-Backbone interact. energy: -0.240 local terms energy: -165.408642 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.763 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: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -601.798643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.798643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.079299 (E_RNA) where: Base-Base interactions energy: -442.449 where: short stacking energy: -173.045 Base-Backbone interact. energy: -0.005 local terms energy: -159.624738 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.964 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: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -593.284009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.284009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.532420 (E_RNA) where: Base-Base interactions energy: -427.486 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.000 local terms energy: -166.046344 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -49.407 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: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -583.294362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.294362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.506480 (E_RNA) where: Base-Base interactions energy: -428.493 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.002 local terms energy: -155.011648 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -49.312 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: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -588.316335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.316335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.700689 (E_RNA) where: Base-Base interactions energy: -439.316 where: short stacking energy: -173.559 Base-Backbone interact. energy: -0.005 local terms energy: -151.685304 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -578.909376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.909376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.207315 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.003 local terms energy: -150.327416 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -50.888 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: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -577.019390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.019390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.027068 (E_RNA) where: Base-Base interactions energy: -430.687 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.041 local terms energy: -146.298861 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.616 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: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -561.003343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.003343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.488003 (E_RNA) where: Base-Base interactions energy: -411.689 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.002 local terms energy: -149.796695 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -46.261 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: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -547.397194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.397194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.758623 (E_RNA) where: Base-Base interactions energy: -400.682 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.001 local terms energy: -148.094531 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -480.417598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.417598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.909205 (E_RNA) where: Base-Base interactions energy: -357.173 where: short stacking energy: -128.339 Base-Backbone interact. energy: 0.650 local terms energy: -127.060237 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -607.083014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.083014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.302712 (E_RNA) where: Base-Base interactions energy: -444.188 where: short stacking energy: -172.232 Base-Backbone interact. energy: -0.002 local terms energy: -163.112474 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -49.830 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: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -606.645664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.645664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.798641 (E_RNA) where: Base-Base interactions energy: -445.135 where: short stacking energy: -174.285 Base-Backbone interact. energy: -0.001 local terms energy: -161.662540 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -49.584 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: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -597.038669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.038669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.294886 (E_RNA) where: Base-Base interactions energy: -435.416 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.001 local terms energy: -161.878351 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -50.504 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: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -597.892346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.892346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.920731 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.009 local terms energy: -167.257649 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -574.973796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.973796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.383985 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.125 local terms energy: -150.123506 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -584.323290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.323290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.518111 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -161.273 Base-Backbone interact. energy: -0.001 local terms energy: -158.546492 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -50.703 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: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -580.254192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.254192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.792423 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.001 local terms energy: -154.308199 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -51.051 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: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -576.870654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.870654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.970901 (E_RNA) where: Base-Base interactions energy: -413.363 where: short stacking energy: -156.928 Base-Backbone interact. energy: -0.000 local terms energy: -163.607968 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -49.419 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: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -563.331353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.331353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.623591 (E_RNA) where: Base-Base interactions energy: -406.578 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.008 local terms energy: -157.037411 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -49.356 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: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -491.523028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.523028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.146474 (E_RNA) where: Base-Base interactions energy: -362.409 where: short stacking energy: -131.834 Base-Backbone interact. energy: -0.822 local terms energy: -130.915091 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -609.479851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.479851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.738344 (E_RNA) where: Base-Base interactions energy: -445.338 where: short stacking energy: -174.572 Base-Backbone interact. energy: -0.001 local terms energy: -164.399750 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -52.845 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -605.431569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.431569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.647873 (E_RNA) where: Base-Base interactions energy: -447.407 where: short stacking energy: -171.704 Base-Backbone interact. energy: -0.004 local terms energy: -158.237007 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -51.040 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: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -597.558727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.558727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.049858 (E_RNA) where: Base-Base interactions energy: -445.546 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.823 local terms energy: -151.680779 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -47.805 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: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -594.999492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.999492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.223039 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.000 local terms energy: -162.160996 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -52.109 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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -581.700879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.700879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995622 (E_RNA) where: Base-Base interactions energy: -431.388 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.158 local terms energy: -150.449481 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -49.027 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: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -572.735789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.735789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.205371 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.003 local terms energy: -151.261375 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -48.485 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: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -577.275935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.275935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.617488 (E_RNA) where: Base-Base interactions energy: -419.117 where: short stacking energy: -159.495 Base-Backbone interact. energy: -0.014 local terms energy: -158.486832 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.290 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: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -578.309718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.309718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.710548 (E_RNA) where: Base-Base interactions energy: -429.872 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.003 local terms energy: -148.835367 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -49.127 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: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -570.656254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.656254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.773269 (E_RNA) where: Base-Base interactions energy: -421.145 where: short stacking energy: -158.911 Base-Backbone interact. energy: -0.041 local terms energy: -149.586805 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -50.792 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: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -481.366101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.366101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.860298 (E_RNA) where: Base-Base interactions energy: -363.692 where: short stacking energy: -144.187 Base-Backbone interact. energy: -0.416 local terms energy: -120.835734 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -609.367337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.367337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.922550 (E_RNA) where: Base-Base interactions energy: -445.947 where: short stacking energy: -175.783 Base-Backbone interact. energy: -0.587 local terms energy: -163.388737 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -50.757 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: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -608.870939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.870939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.037214 (E_RNA) where: Base-Base interactions energy: -448.097 where: short stacking energy: -172.279 Base-Backbone interact. energy: -0.001 local terms energy: -160.939409 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -52.261 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: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -587.857297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.857297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.268437 (E_RNA) where: Base-Base interactions energy: -431.532 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.042 local terms energy: -156.693883 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -49.522 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: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -596.509881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.509881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.842981 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.216 local terms energy: -166.709004 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -590.347349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.347349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.684349 (E_RNA) where: Base-Base interactions energy: -436.477 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.000 local terms energy: -154.206643 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -48.876 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: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -580.386519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.386519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.865608 (E_RNA) where: Base-Base interactions energy: -430.938 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.001 local terms energy: -149.926827 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -48.944 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: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -565.135622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.135622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.239835 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.041 local terms energy: -140.067895 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -44.556 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: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -567.105003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.105003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.350848 (E_RNA) where: Base-Base interactions energy: -421.063 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.044 local terms energy: -146.243536 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -48.001 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: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -567.027635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.027635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.237224 (E_RNA) where: Base-Base interactions energy: -421.913 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.001 local terms energy: -145.324146 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -46.936 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: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -488.860316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.860316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.403035 (E_RNA) where: Base-Base interactions energy: -361.415 where: short stacking energy: -137.351 Base-Backbone interact. energy: 0.971 local terms energy: -133.845332 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -615.696992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.696992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.063417 (E_RNA) where: Base-Base interactions energy: -448.015 where: short stacking energy: -176.029 Base-Backbone interact. energy: -0.001 local terms energy: -168.048241 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.842 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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -615.078789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.078789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.553421 (E_RNA) where: Base-Base interactions energy: -443.147 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.003 local terms energy: -172.404028 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -49.868 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: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -603.330510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.330510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.545399 (E_RNA) where: Base-Base interactions energy: -446.039 where: short stacking energy: -171.358 Base-Backbone interact. energy: -0.013 local terms energy: -157.493254 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.171 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: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -589.688137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.688137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.832583 (E_RNA) where: Base-Base interactions energy: -431.466 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.001 local terms energy: -158.365912 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -49.079 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: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -578.642364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.642364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.825443 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.008 local terms energy: -153.607193 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -48.939 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: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -585.554953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.554953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.904045 (E_RNA) where: Base-Base interactions energy: -437.035 where: short stacking energy: -173.300 Base-Backbone interact. energy: -0.157 local terms energy: -148.711939 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -48.609 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: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -566.380261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.380261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.906040 (E_RNA) where: Base-Base interactions energy: -413.424 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.243 local terms energy: -153.238931 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -48.577 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: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -565.092064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.092064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.634075 (E_RNA) where: Base-Base interactions energy: -423.003 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.001 local terms energy: -142.630448 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -47.231 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: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -563.257635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.257635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.761941 (E_RNA) where: Base-Base interactions energy: -404.404 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.332 local terms energy: -159.026008 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -49.565 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: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -492.304037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.304037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.629099 (E_RNA) where: Base-Base interactions energy: -363.354 where: short stacking energy: -132.787 Base-Backbone interact. energy: -0.040 local terms energy: -130.235410 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 1.325 (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: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -612.991161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.991161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.322290 (E_RNA) where: Base-Base interactions energy: -448.389 where: short stacking energy: -174.686 Base-Backbone interact. energy: -0.000 local terms energy: -164.933373 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -49.901 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: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -604.940061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.940061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.215150 (E_RNA) where: Base-Base interactions energy: -443.659 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.001 local terms energy: -161.555636 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -50.506 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: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -604.174979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.174979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.454045 (E_RNA) where: Base-Base interactions energy: -439.805 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.279 local terms energy: -164.369615 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -50.806 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: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -588.636112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.636112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044315 (E_RNA) where: Base-Base interactions energy: -430.768 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.003 local terms energy: -158.273806 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -49.122 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: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -601.053542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.053542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.083697 (E_RNA) where: Base-Base interactions energy: -442.412 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.001 local terms energy: -158.671140 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -49.528 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: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -577.835106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.835106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.988985 (E_RNA) where: Base-Base interactions energy: -420.881 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.280 local terms energy: -156.828009 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -48.664 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: 169 Temperature: 1.200000 Total energy: -567.357775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.357775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.671280 (E_RNA) where: Base-Base interactions energy: -422.998 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.003 local terms energy: -144.669589 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -47.900 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: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -562.704043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.704043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.830468 (E_RNA) where: Base-Base interactions energy: -424.435 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.004 local terms energy: -138.391339 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -46.242 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: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -545.174770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.174770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.534308 (E_RNA) where: Base-Base interactions energy: -409.921 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.351 local terms energy: -135.262954 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -50.899 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: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -483.352782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.352782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.627681 (E_RNA) where: Base-Base interactions energy: -366.785 where: short stacking energy: -137.826 Base-Backbone interact. energy: 0.712 local terms energy: -118.554991 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -36.802 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: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -615.383153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.383153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.650168 (E_RNA) where: Base-Base interactions energy: -444.363 where: short stacking energy: -173.492 Base-Backbone interact. energy: -0.000 local terms energy: -171.287084 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -51.427 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: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -601.280010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.280010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.641800 (E_RNA) where: Base-Base interactions energy: -438.083 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.002 local terms energy: -163.557447 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -49.202 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: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -597.881122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.881122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.078914 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -171.358 Base-Backbone interact. energy: -0.000 local terms energy: -161.151728 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -51.537 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: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -592.552948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.552948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.129026 (E_RNA) where: Base-Base interactions energy: -429.326 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.047 local terms energy: -163.755431 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -48.336 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: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -582.489841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.489841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.711937 (E_RNA) where: Base-Base interactions energy: -431.493 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.001 local terms energy: -151.218052 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -49.323 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: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -584.289751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.289751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.632920 (E_RNA) where: Base-Base interactions energy: -421.553 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.001 local terms energy: -163.078799 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -49.543 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: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -575.400499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.400499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.821892 (E_RNA) where: Base-Base interactions energy: -426.745 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.004 local terms energy: -149.072573 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -47.795 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: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -557.068476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.068476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.359802 (E_RNA) where: Base-Base interactions energy: -414.024 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.002 local terms energy: -143.332971 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -46.741 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: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -547.672410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.672410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.243563 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.019 local terms energy: -130.874519 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -45.680 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: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -476.587765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.587765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.825131 (E_RNA) where: Base-Base interactions energy: -359.078 where: short stacking energy: -129.728 Base-Backbone interact. energy: -0.147 local terms energy: -120.600455 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 3.237 (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: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -610.598754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.598754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.183535 (E_RNA) where: Base-Base interactions energy: -443.147 where: short stacking energy: -174.577 Base-Backbone interact. energy: -0.000 local terms energy: -168.036635 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -50.548 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: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -599.186189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.186189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.593952 (E_RNA) where: Base-Base interactions energy: -438.327 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.001 local terms energy: -161.549967 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -599.948178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.948178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.192070 (E_RNA) where: Base-Base interactions energy: -443.818 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.000 local terms energy: -156.373737 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -47.196 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: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -600.123057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.123057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.212599 (E_RNA) where: Base-Base interactions energy: -443.773 where: short stacking energy: -174.004 Base-Backbone interact. energy: -0.001 local terms energy: -156.437974 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -51.354 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: 171 Temperature: 1.100000 Total energy: -583.923971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.923971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.256382 (E_RNA) where: Base-Base interactions energy: -436.450 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.002 local terms energy: -147.804242 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -48.190 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: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -578.339195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.339195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.491938 (E_RNA) where: Base-Base interactions energy: -426.875 where: short stacking energy: -158.176 Base-Backbone interact. energy: -0.001 local terms energy: -151.616214 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -46.491 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: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -573.147115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.147115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.277823 (E_RNA) where: Base-Base interactions energy: -433.219 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.007 local terms energy: -140.051935 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -50.496 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: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -573.896092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.896092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.231517 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.006 local terms energy: -151.162016 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -47.187 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: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -556.894163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.894163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.067618 (E_RNA) where: Base-Base interactions energy: -414.075 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.001 local terms energy: -142.992295 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -48.998 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: 171 Temperature: 1.350000 Total energy: -473.500151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.500151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.201933 (E_RNA) where: Base-Base interactions energy: -353.174 where: short stacking energy: -140.736 Base-Backbone interact. energy: 1.541 local terms energy: -131.569414 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 9.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -610.505808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.505808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.705932 (E_RNA) where: Base-Base interactions energy: -443.628 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.001 local terms energy: -167.083426 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -604.202385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.202385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.458399 (E_RNA) where: Base-Base interactions energy: -442.188 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.156 local terms energy: -162.114384 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -50.036 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: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -608.851570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.851570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.937081 (E_RNA) where: Base-Base interactions energy: -447.299 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.001 local terms energy: -161.637683 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -48.932 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: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -601.320614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.320614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.497367 (E_RNA) where: Base-Base interactions energy: -441.519 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.002 local terms energy: -159.976093 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -47.263 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: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -577.909468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.909468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.116263 (E_RNA) where: Base-Base interactions energy: -418.137 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.000 local terms energy: -159.978991 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -48.466 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: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -579.860968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.860968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.083115 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.004 local terms energy: -147.298265 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -47.263 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: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -567.471361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.471361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.553094 (E_RNA) where: Base-Base interactions energy: -419.448 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.010 local terms energy: -148.094435 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -46.718 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: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -569.245488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.245488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.705777 (E_RNA) where: Base-Base interactions energy: -428.674 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.211 local terms energy: -140.820595 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -49.803 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: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -571.797716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.797716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.727682 (E_RNA) where: Base-Base interactions energy: -419.212 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.003 local terms energy: -153.512092 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -51.333 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: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -478.253678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.253678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.571144 (E_RNA) where: Base-Base interactions energy: -363.571 where: short stacking energy: -134.404 Base-Backbone interact. energy: -0.073 local terms energy: -117.875538 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -607.019425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.019425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.060151 (E_RNA) where: Base-Base interactions energy: -441.572 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.003 local terms energy: -165.485504 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -50.621 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: -604.197000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.197000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.244439 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.004 local terms energy: -165.791723 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -49.785 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: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -587.797428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.797428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.127000 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.001 local terms energy: -153.530031 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -586.963949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.963949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.370267 (E_RNA) where: Base-Base interactions energy: -434.374 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.168 local terms energy: -152.828560 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -50.578 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: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -573.963762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.963762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.266276 (E_RNA) where: Base-Base interactions energy: -424.733 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.002 local terms energy: -149.532179 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -48.892 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: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -581.801878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.801878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.204789 (E_RNA) where: Base-Base interactions energy: -428.845 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.157 local terms energy: -153.203029 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -50.108 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: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -558.666358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.666358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.291626 (E_RNA) where: Base-Base interactions energy: -423.224 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.003 local terms energy: -136.065515 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -47.711 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: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -574.917882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.917882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.045604 (E_RNA) where: Base-Base interactions energy: -422.285 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.001 local terms energy: -152.759769 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.994 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: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -556.201470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.201470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.471574 (E_RNA) where: Base-Base interactions energy: -414.315 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.004 local terms energy: -142.153177 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -48.143 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: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -457.941439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.941439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.334435 (E_RNA) where: Base-Base interactions energy: -339.812 where: short stacking energy: -121.544 Base-Backbone interact. energy: -0.385 local terms energy: -123.156721 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -612.136247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.136247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.695533 (E_RNA) where: Base-Base interactions energy: -447.833 where: short stacking energy: -174.993 Base-Backbone interact. energy: -0.001 local terms energy: -164.862139 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -49.494 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: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -610.322414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.322414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.758434 (E_RNA) where: Base-Base interactions energy: -447.093 where: short stacking energy: -175.588 Base-Backbone interact. energy: -0.001 local terms energy: -163.952653 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -587.780349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.780349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.406188 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.561 local terms energy: -158.642028 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -48.141 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: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -578.902087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.902087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.105256 (E_RNA) where: Base-Base interactions energy: -429.465 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.012 local terms energy: -150.485341 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -586.216748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.216748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.322586 (E_RNA) where: Base-Base interactions energy: -434.902 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.002 local terms energy: -151.419299 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -49.915 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: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -570.803976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.803976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.958425 (E_RNA) where: Base-Base interactions energy: -438.206 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.004 local terms energy: -132.748809 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -48.505 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: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -580.038221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.038221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.233289 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.003 local terms energy: -153.033064 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -49.617 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: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -573.277359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.277359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.521445 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.002 local terms energy: -151.225912 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -49.341 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: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -562.108982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.108982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.483086 (E_RNA) where: Base-Base interactions energy: -429.176 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.003 local terms energy: -133.304669 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -50.637 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: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -459.970260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.970260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.401710 (E_RNA) where: Base-Base interactions energy: -332.784 where: short stacking energy: -133.543 Base-Backbone interact. energy: -0.061 local terms energy: -132.557208 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 5.431 (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: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -613.597565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.597565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.971861 (E_RNA) where: Base-Base interactions energy: -442.767 where: short stacking energy: -172.894 Base-Backbone interact. energy: -0.000 local terms energy: -171.205026 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -51.808 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: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -611.924372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.924372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.104770 (E_RNA) where: Base-Base interactions energy: -441.495 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.000 local terms energy: -170.609632 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -51.453 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: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -592.272909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.272909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.409416 (E_RNA) where: Base-Base interactions energy: -434.535 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.001 local terms energy: -157.873380 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -49.703 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: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -591.799202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.799202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.370639 (E_RNA) where: Base-Base interactions energy: -436.817 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.003 local terms energy: -155.550489 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -47.167 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: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -575.878203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.878203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.240682 (E_RNA) where: Base-Base interactions energy: -430.864 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.003 local terms energy: -145.374239 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -50.291 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: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -584.480889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.480889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.735898 (E_RNA) where: Base-Base interactions energy: -419.710 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.002 local terms energy: -165.024370 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -50.440 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: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -570.854506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.854506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.142917 (E_RNA) where: Base-Base interactions energy: -429.796 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.002 local terms energy: -141.345107 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -46.848 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: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -561.561627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.561627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.943153 (E_RNA) where: Base-Base interactions energy: -423.322 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.005 local terms energy: -138.616386 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -50.592 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: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -556.476938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.476938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.860378 (E_RNA) where: Base-Base interactions energy: -412.771 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.002 local terms energy: -144.087134 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -48.273 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: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -456.528771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.528771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.868236 (E_RNA) where: Base-Base interactions energy: -340.631 where: short stacking energy: -124.463 Base-Backbone interact. energy: -0.148 local terms energy: -120.089165 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -620.331853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.331853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.565287 (E_RNA) where: Base-Base interactions energy: -451.094 where: short stacking energy: -174.817 Base-Backbone interact. energy: -0.000 local terms energy: -169.470434 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -51.931 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: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -608.985649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.985649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.223561 (E_RNA) where: Base-Base interactions energy: -441.824 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.521 local terms energy: -166.878299 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -52.323 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: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -600.908015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.908015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.017162 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.002 local terms energy: -156.466556 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -51.744 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: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -595.230575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.230575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.566469 (E_RNA) where: Base-Base interactions energy: -430.757 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.001 local terms energy: -164.808288 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -49.206 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: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -581.684094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.684094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.053734 (E_RNA) where: Base-Base interactions energy: -422.492 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.034 local terms energy: -159.528075 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -48.870 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: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -575.867531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.867531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.199707 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.004 local terms energy: -159.855959 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -49.974 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: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -578.674752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.674752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.067355 (E_RNA) where: Base-Base interactions energy: -424.607 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.014 local terms energy: -154.446504 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -48.950 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: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -569.745727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.745727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164852 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.124 local terms energy: -153.783619 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -50.477 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: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -561.866189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.866189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.260362 (E_RNA) where: Base-Base interactions energy: -415.537 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.001 local terms energy: -146.722196 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -49.090 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: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -468.211001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.211001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.368528 (E_RNA) where: Base-Base interactions energy: -340.276 where: short stacking energy: -128.366 Base-Backbone interact. energy: 0.347 local terms energy: -129.440150 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -36.555 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: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -616.064438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.064438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.271336 (E_RNA) where: Base-Base interactions energy: -444.023 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.002 local terms energy: -172.245722 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -51.224 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: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -604.897678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.897678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.009865 (E_RNA) where: Base-Base interactions energy: -447.273 where: short stacking energy: -174.087 Base-Backbone interact. energy: -0.006 local terms energy: -157.731735 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -52.080 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: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -601.601330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.601330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.824808 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.000 local terms energy: -166.798710 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -583.026976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.026976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.103293 (E_RNA) where: Base-Base interactions energy: -438.764 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.001 local terms energy: -144.338899 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -46.949 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: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -584.803190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.803190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.249850 (E_RNA) where: Base-Base interactions energy: -432.652 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.016 local terms energy: -152.621104 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -575.287639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.287639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.567622 (E_RNA) where: Base-Base interactions energy: -425.642 where: short stacking energy: -161.464 Base-Backbone interact. energy: 0.020 local terms energy: -149.944870 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -49.880 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: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -572.473251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.473251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.904870 (E_RNA) where: Base-Base interactions energy: -425.392 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.001 local terms energy: -147.512170 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -50.014 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: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -563.823791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.823791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.898185 (E_RNA) where: Base-Base interactions energy: -411.327 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.001 local terms energy: -153.570059 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -48.763 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: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -561.494636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.494636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.232547 (E_RNA) where: Base-Base interactions energy: -408.324 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.158 local terms energy: -153.751149 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -49.737 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: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -461.150368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.150368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.767373 (E_RNA) where: Base-Base interactions energy: -352.175 where: short stacking energy: -130.190 Base-Backbone interact. energy: 2.590 local terms energy: -114.182491 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 2.617 (S_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: 178 Temperature: 0.900000 Total energy: -609.111376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.111376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.274705 (E_RNA) where: Base-Base interactions energy: -443.018 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.122 local terms energy: -166.134990 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -51.302 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: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -607.000661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.000661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.200689 (E_RNA) where: Base-Base interactions energy: -442.271 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.001 local terms energy: -164.929272 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -52.157 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: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -606.793435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.793435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.252696 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.001 local terms energy: -165.364124 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -51.728 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: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -593.557593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.557593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.800060 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.042 local terms energy: -157.168903 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -49.436 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: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -586.701253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.701253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.809855 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.002 local terms energy: -157.070952 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -580.624320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.624320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.846049 (E_RNA) where: Base-Base interactions energy: -420.362 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.540 local terms energy: -159.944449 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -48.469 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: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -565.343743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.343743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.748111 (E_RNA) where: Base-Base interactions energy: -412.970 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.006 local terms energy: -152.771370 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -48.939 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: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -547.853143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.853143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.317493 (E_RNA) where: Base-Base interactions energy: -416.776 where: short stacking energy: -156.636 Base-Backbone interact. energy: -0.290 local terms energy: -131.251545 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -46.850 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: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -550.810420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.810420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.441505 (E_RNA) where: Base-Base interactions energy: -413.007 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.003 local terms energy: -138.431109 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -46.906 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: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -481.993394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.993394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.468390 (E_RNA) where: Base-Base interactions energy: -373.815 where: short stacking energy: -138.347 Base-Backbone interact. energy: 0.001 local terms energy: -110.654217 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 2.475 (S_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: 179 Temperature: 0.900000 Total energy: -616.699448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.699448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.784035 (E_RNA) where: Base-Base interactions energy: -447.157 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.001 local terms energy: -169.626361 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.741 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: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -602.918893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.918893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.115844 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.000 local terms energy: -163.965830 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -593.950723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.950723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.131122 (E_RNA) where: Base-Base interactions energy: -435.161 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.002 local terms energy: -160.229985 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -585.205273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.205273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.426112 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.000 local terms energy: -162.704544 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -591.200651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.200651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.354222 (E_RNA) where: Base-Base interactions energy: -434.332 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.005 local terms energy: -157.017074 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -51.590 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: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -591.134130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.134130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.452439 (E_RNA) where: Base-Base interactions energy: -442.162 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.001 local terms energy: -149.289360 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.237 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: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -563.835558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.835558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.369330 (E_RNA) where: Base-Base interactions energy: -426.519 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.006 local terms energy: -137.844503 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -48.266 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: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -558.538974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.538974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.835228 (E_RNA) where: Base-Base interactions energy: -416.869 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.001 local terms energy: -141.965148 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -45.423 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -552.912242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.912242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.143427 (E_RNA) where: Base-Base interactions energy: -403.157 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.413 local terms energy: -149.573310 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -47.770 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: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -488.332281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.332281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.720681 (E_RNA) where: Base-Base interactions energy: -365.917 where: short stacking energy: -128.476 Base-Backbone interact. energy: -0.275 local terms energy: -123.528500 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -38.112 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: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -609.172357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.172357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.239112 (E_RNA) where: Base-Base interactions energy: -449.742 where: short stacking energy: -174.120 Base-Backbone interact. energy: -0.046 local terms energy: -159.450477 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -50.079 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: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -604.120726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.120726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.173824 (E_RNA) where: Base-Base interactions energy: -446.666 where: short stacking energy: -174.849 Base-Backbone interact. energy: -0.001 local terms energy: -157.506343 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -51.865 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: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -589.582286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.582286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.982119 (E_RNA) where: Base-Base interactions energy: -429.733 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.003 local terms energy: -160.283806 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -591.047722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.047722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.344472 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.124 local terms energy: -154.679545 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -48.773 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: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -581.053472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.053472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.179159 (E_RNA) where: Base-Base interactions energy: -415.823 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.025 local terms energy: -165.330840 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -51.658 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: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -569.992928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.992928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.233939 (E_RNA) where: Base-Base interactions energy: -409.548 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.001 local terms energy: -160.685188 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -48.366 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: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -566.922989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.922989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.167576 (E_RNA) where: Base-Base interactions energy: -428.906 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.042 local terms energy: -138.220147 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -49.491 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: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -571.064758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.064758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.543753 (E_RNA) where: Base-Base interactions energy: -426.092 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.241 local terms energy: -145.211659 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -48.981 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: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -560.723015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.723015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.816214 (E_RNA) where: Base-Base interactions energy: -423.710 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.000 local terms energy: -137.105855 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -47.906 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: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -476.395749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.395749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.903358 (E_RNA) where: Base-Base interactions energy: -373.406 where: short stacking energy: -142.199 Base-Backbone interact. energy: -0.418 local terms energy: -106.768016 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -607.566491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.566491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.786406 (E_RNA) where: Base-Base interactions energy: -448.076 where: short stacking energy: -177.714 Base-Backbone interact. energy: -0.001 local terms energy: -160.595299 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -608.381489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.381489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.641582 (E_RNA) where: Base-Base interactions energy: -451.125 where: short stacking energy: -175.045 Base-Backbone interact. energy: -0.000 local terms energy: -157.516035 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -50.967 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: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -590.832367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.832367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.267904 (E_RNA) where: Base-Base interactions energy: -429.688 where: short stacking energy: -165.883 Base-Backbone interact. energy: -0.001 local terms energy: -161.578592 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -51.218 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -589.160337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.160337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.530861 (E_RNA) where: Base-Base interactions energy: -433.017 where: short stacking energy: -172.811 Base-Backbone interact. energy: -0.008 local terms energy: -156.506303 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -50.453 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: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -584.122171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.122171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.566321 (E_RNA) where: Base-Base interactions energy: -425.223 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.888 local terms energy: -158.455786 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -48.828 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: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -571.189842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.189842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.345099 (E_RNA) where: Base-Base interactions energy: -426.096 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.004 local terms energy: -145.244616 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -45.230 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: 181 Temperature: 1.200000 Total energy: -554.524810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.524810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.738623 (E_RNA) where: Base-Base interactions energy: -410.011 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.699 local terms energy: -144.028540 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -46.316 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: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -566.451045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.451045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.653687 (E_RNA) where: Base-Base interactions energy: -421.251 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.045 local terms energy: -145.358324 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -49.583 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: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -547.634602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.634602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.153251 (E_RNA) where: Base-Base interactions energy: -406.463 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.005 local terms energy: -141.685890 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.440 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: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -472.213364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.213364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.157760 (E_RNA) where: Base-Base interactions energy: -364.812 where: short stacking energy: -138.140 Base-Backbone interact. energy: -0.289 local terms energy: -112.173397 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -619.130927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.130927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.271834 (E_RNA) where: Base-Base interactions energy: -451.783 where: short stacking energy: -175.564 Base-Backbone interact. energy: -0.125 local terms energy: -167.363745 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.161 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -609.984354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.984354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.346676 (E_RNA) where: Base-Base interactions energy: -447.380 where: short stacking energy: -174.448 Base-Backbone interact. energy: -0.001 local terms energy: -163.848420 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -594.951785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.951785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.033013 (E_RNA) where: Base-Base interactions energy: -432.735 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.000 local terms energy: -162.298055 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.730 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: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -572.357997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.357997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.471063 (E_RNA) where: Base-Base interactions energy: -427.217 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.003 local terms energy: -145.250396 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -49.170 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: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -571.776718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.776718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.989824 (E_RNA) where: Base-Base interactions energy: -427.987 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.002 local terms energy: -144.000494 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -47.883 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: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -577.289952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.289952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.611276 (E_RNA) where: Base-Base interactions energy: -427.949 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.075 local terms energy: -149.587378 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -52.403 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: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -571.387484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.387484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.800555 (E_RNA) where: Base-Base interactions energy: -429.188 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.005 local terms energy: -142.976734 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -557.203621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.203621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.373419 (E_RNA) where: Base-Base interactions energy: -422.106 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.004 local terms energy: -135.263394 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -51.288 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: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -481.782579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.782579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.607361 (E_RNA) where: Base-Base interactions energy: -366.991 where: short stacking energy: -135.694 Base-Backbone interact. energy: -0.631 local terms energy: -118.889221 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -548.593068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.593068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.743635 (E_RNA) where: Base-Base interactions energy: -416.430 where: short stacking energy: -160.444 Base-Backbone interact. energy: -0.005 local terms energy: -132.307945 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -48.594 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: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -616.843638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.843638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.052856 (E_RNA) where: Base-Base interactions energy: -447.017 where: short stacking energy: -176.770 Base-Backbone interact. energy: 0.949 local terms energy: -170.985386 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -51.801 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: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -602.599671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.599671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.726540 (E_RNA) where: Base-Base interactions energy: -441.846 where: short stacking energy: -172.841 Base-Backbone interact. energy: -0.002 local terms energy: -161.652821 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -595.882941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.882941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.001534 (E_RNA) where: Base-Base interactions energy: -435.766 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.041 local terms energy: -160.250971 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -581.691103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.691103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.809133 (E_RNA) where: Base-Base interactions energy: -427.164 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.022 local terms energy: -155.399184 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -581.731916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.731916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.988438 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.001 local terms energy: -155.573137 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -46.424 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: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -584.690185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.690185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.036556 (E_RNA) where: Base-Base interactions energy: -435.128 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.293 local terms energy: -149.616375 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -48.124 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: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -562.064166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.064166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.554452 (E_RNA) where: Base-Base interactions energy: -421.550 where: short stacking energy: -164.247 Base-Backbone interact. energy: 0.444 local terms energy: -141.447807 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -48.760 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: 183 Temperature: 1.250000 Total energy: -561.512600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.512600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.733864 (E_RNA) where: Base-Base interactions energy: -420.806 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.005 local terms energy: -140.923389 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -49.781 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: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -509.204935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.204935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.440346 (E_RNA) where: Base-Base interactions energy: -407.105 where: short stacking energy: -145.972 Base-Backbone interact. energy: -1.165 local terms energy: -102.482950 where: bonds (distance) C4'-P energy: -7.519 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -558.621834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.621834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.175466 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.000 local terms energy: -135.365728 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -50.060 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: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -603.867349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.867349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.188437 (E_RNA) where: Base-Base interactions energy: -437.950 where: short stacking energy: -173.125 Base-Backbone interact. energy: -0.012 local terms energy: -166.226225 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -46.397 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: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -608.245098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.245098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.426145 (E_RNA) where: Base-Base interactions energy: -445.786 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.042 local terms energy: -162.598327 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.354 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: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -583.950512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.212618 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.002 local terms energy: -152.062777 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -592.644934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.644934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.914769 (E_RNA) where: Base-Base interactions energy: -436.107 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.000 local terms energy: -157.728173 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -594.054289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.054289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.437317 (E_RNA) where: Base-Base interactions energy: -439.072 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.002 local terms energy: -155.363122 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -51.580 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: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -573.399727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.399727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.635190 (E_RNA) where: Base-Base interactions energy: -422.373 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.632 local terms energy: -150.629563 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -48.471 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: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -564.751708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.751708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.256916 (E_RNA) where: Base-Base interactions energy: -422.339 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.005 local terms energy: -142.913208 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -49.357 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: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -564.881019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.881019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.266178 (E_RNA) where: Base-Base interactions energy: -404.295 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.009 local terms energy: -160.962778 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -48.771 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: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -547.351614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.351614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.770409 (E_RNA) where: Base-Base interactions energy: -411.441 where: short stacking energy: -153.372 Base-Backbone interact. energy: -0.004 local terms energy: -136.326330 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -46.933 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: 184 Temperature: 1.350000 Total energy: -490.318819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.318819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.763503 (E_RNA) where: Base-Base interactions energy: -369.033 where: short stacking energy: -137.643 Base-Backbone interact. energy: 0.326 local terms energy: -124.297842 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -612.083057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.083057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.134135 (E_RNA) where: Base-Base interactions energy: -447.627 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.001 local terms energy: -164.712523 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -606.797663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.797663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.980779 (E_RNA) where: Base-Base interactions energy: -439.675 where: short stacking energy: -172.711 Base-Backbone interact. energy: -0.001 local terms energy: -167.304662 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -50.638 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: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -588.712608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.712608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.831858 (E_RNA) where: Base-Base interactions energy: -432.170 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.001 local terms energy: -156.660870 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -49.636 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: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -593.918369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.918369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.186617 (E_RNA) where: Base-Base interactions energy: -433.993 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.047 local terms energy: -160.145864 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -50.498 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: 185 Temperature: 1.100000 Total energy: -583.166859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.166859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.479017 (E_RNA) where: Base-Base interactions energy: -436.661 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.002 local terms energy: -146.816957 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -46.914 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: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -576.269442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.269442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.733490 (E_RNA) where: Base-Base interactions energy: -428.280 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.003 local terms energy: -148.450073 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -49.681 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: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -565.036218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.036218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.333328 (E_RNA) where: Base-Base interactions energy: -421.064 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.036 local terms energy: -144.233682 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -49.481 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: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -555.309816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.309816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.780881 (E_RNA) where: Base-Base interactions energy: -407.605 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.008 local terms energy: -148.167973 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -47.591 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: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -520.315149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.315149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.906704 (E_RNA) where: Base-Base interactions energy: -391.118 where: short stacking energy: -151.066 Base-Backbone interact. energy: -0.029 local terms energy: -130.760012 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -46.048 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: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -484.724596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.724596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.448987 (E_RNA) where: Base-Base interactions energy: -369.378 where: short stacking energy: -137.599 Base-Backbone interact. energy: 4.964 local terms energy: -127.800884 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -614.750892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.750892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.932483 (E_RNA) where: Base-Base interactions energy: -452.516 where: short stacking energy: -175.124 Base-Backbone interact. energy: -0.001 local terms energy: -162.415252 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -52.408 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: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -599.741618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.741618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.908475 (E_RNA) where: Base-Base interactions energy: -436.768 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.004 local terms energy: -163.673949 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -587.731036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.731036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.044844 (E_RNA) where: Base-Base interactions energy: -434.148 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.003 local terms energy: -153.894019 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -51.553 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: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -596.133507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.133507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.529473 (E_RNA) where: Base-Base interactions energy: -438.931 where: short stacking energy: -173.725 Base-Backbone interact. energy: -0.000 local terms energy: -157.598537 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -51.229 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: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -577.081485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.081485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.566723 (E_RNA) where: Base-Base interactions energy: -429.678 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.000 local terms energy: -147.888014 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -47.833 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: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -580.775653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.775653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.201843 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.241 local terms energy: -154.033168 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -558.700859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.700859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.156810 (E_RNA) where: Base-Base interactions energy: -412.169 where: short stacking energy: -148.535 Base-Backbone interact. energy: 0.027 local terms energy: -147.014822 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -48.394 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: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -564.350911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.350911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.663810 (E_RNA) where: Base-Base interactions energy: -414.051 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.239 local terms energy: -150.373862 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -50.347 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: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -542.583073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.583073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.971975 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.282 local terms energy: -136.041698 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -47.182 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: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -489.597030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.597030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.588366 (E_RNA) where: Base-Base interactions energy: -362.967 where: short stacking energy: -134.858 Base-Backbone interact. energy: 1.531 local terms energy: -133.774066 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -612.212424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.212424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.342546 (E_RNA) where: Base-Base interactions energy: -446.773 where: short stacking energy: -173.317 Base-Backbone interact. energy: -0.001 local terms energy: -165.567831 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -49.086 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: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -592.096941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.096941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.409249 (E_RNA) where: Base-Base interactions energy: -441.749 where: short stacking energy: -173.190 Base-Backbone interact. energy: -0.000 local terms energy: -150.659811 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -48.284 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: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -599.006969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.006969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.396284 (E_RNA) where: Base-Base interactions energy: -438.337 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.003 local terms energy: -161.381614 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -590.058166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.058166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.323654 (E_RNA) where: Base-Base interactions energy: -438.036 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.003 local terms energy: -152.284673 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -47.543 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: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -584.370854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.370854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.006143 (E_RNA) where: Base-Base interactions energy: -430.300 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.001 local terms energy: -154.704980 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.635 (S_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: 187 Temperature: 1.150000 Total energy: -581.198158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.198158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.744479 (E_RNA) where: Base-Base interactions energy: -424.054 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.005 local terms energy: -157.684824 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.478 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: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -562.760859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.760859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.990148 (E_RNA) where: Base-Base interactions energy: -429.053 where: short stacking energy: -161.609 Base-Backbone interact. energy: 0.233 local terms energy: -134.170249 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -51.582 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: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -577.026065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.026065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.441696 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.000 local terms energy: -166.126087 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -50.326 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: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -561.356174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.356174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.575042 (E_RNA) where: Base-Base interactions energy: -419.016 where: short stacking energy: -159.671 Base-Backbone interact. energy: -0.002 local terms energy: -142.556605 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -47.149 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: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -486.809029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.809029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.871160 (E_RNA) where: Base-Base interactions energy: -378.332 where: short stacking energy: -136.689 Base-Backbone interact. energy: 0.355 local terms energy: -112.264061 where: bonds (distance) C4'-P energy: -6.025 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -602.249662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.249662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.373703 (E_RNA) where: Base-Base interactions energy: -434.674 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.041 local terms energy: -167.658833 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -51.049 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -615.820503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.820503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.948800 (E_RNA) where: Base-Base interactions energy: -453.968 where: short stacking energy: -173.569 Base-Backbone interact. energy: -0.001 local terms energy: -161.980186 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -51.869 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: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -597.377040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.377040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.519247 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.016 local terms energy: -165.173618 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -589.113964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.113964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.407491 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.041 local terms energy: -161.965441 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.163 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: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -586.006530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.006530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.406724 (E_RNA) where: Base-Base interactions energy: -432.550 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.000 local terms energy: -153.856579 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -49.971 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: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -588.935615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.935615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.116315 (E_RNA) where: Base-Base interactions energy: -428.214 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.293 local terms energy: -160.610000 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -53.234 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: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -586.117170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.117170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.507564 (E_RNA) where: Base-Base interactions energy: -420.670 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.000 local terms energy: -165.837148 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -51.047 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: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -566.949838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.949838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.285721 (E_RNA) where: Base-Base interactions energy: -429.658 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.003 local terms energy: -137.624491 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -48.640 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: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -538.571216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.571216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.340258 (E_RNA) where: Base-Base interactions energy: -398.197 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.018 local terms energy: -141.125503 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -46.298 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: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -496.125376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.125376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.151693 (E_RNA) where: Base-Base interactions energy: -373.812 where: short stacking energy: -143.094 Base-Backbone interact. energy: -1.345 local terms energy: -124.873794 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -604.151677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.151677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.263513 (E_RNA) where: Base-Base interactions energy: -438.775 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.001 local terms energy: -165.487662 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.684 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: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -607.463055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.463055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.605279 (E_RNA) where: Base-Base interactions energy: -442.812 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.000 local terms energy: -164.792850 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -52.022 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: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -602.043637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.043637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.434893 (E_RNA) where: Base-Base interactions energy: -440.628 where: short stacking energy: -178.164 Base-Backbone interact. energy: -0.008 local terms energy: -161.798951 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -49.979 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: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -584.573121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.573121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.771806 (E_RNA) where: Base-Base interactions energy: -423.691 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.002 local terms energy: -161.078670 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -50.778 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: 189 Temperature: 1.100000 Total energy: -580.462815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.622778 (E_RNA) where: Base-Base interactions energy: -429.339 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.214 local terms energy: -151.070272 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -50.191 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: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -574.164456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.164456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.398458 (E_RNA) where: Base-Base interactions energy: -426.054 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.001 local terms energy: -148.614920 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -576.176207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.176207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.399348 (E_RNA) where: Base-Base interactions energy: -414.844 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.001 local terms energy: -162.573739 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -543.755498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.755498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.951368 (E_RNA) where: Base-Base interactions energy: -405.694 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.185 local terms energy: -138.071975 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -46.777 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: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -544.657750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.657750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.967036 (E_RNA) where: Base-Base interactions energy: -402.475 where: short stacking energy: -152.424 Base-Backbone interact. energy: -0.005 local terms energy: -142.487476 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -46.892 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: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -499.202355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.202355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.108780 (E_RNA) where: Base-Base interactions energy: -382.952 where: short stacking energy: -146.098 Base-Backbone interact. energy: 1.494 local terms energy: -120.402772 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -614.344266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.344266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.552339 (E_RNA) where: Base-Base interactions energy: -447.921 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.003 local terms energy: -166.904100 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -614.209243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.209243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.461955 (E_RNA) where: Base-Base interactions energy: -455.283 where: short stacking energy: -175.699 Base-Backbone interact. energy: -0.001 local terms energy: -159.177942 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -50.967 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: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -595.606404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.865651 (E_RNA) where: Base-Base interactions energy: -439.076 where: short stacking energy: -172.364 Base-Backbone interact. energy: -0.001 local terms energy: -156.788783 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -52.364 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: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -591.757743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.757743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.160480 (E_RNA) where: Base-Base interactions energy: -433.378 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.005 local terms energy: -158.777413 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -52.024 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: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -582.219419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.219419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.543874 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.182 local terms energy: -158.813783 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -51.037 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: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -583.702108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.702108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.927486 (E_RNA) where: Base-Base interactions energy: -427.255 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.002 local terms energy: -156.669778 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -48.542 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: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -567.819440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.819440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.417965 (E_RNA) where: Base-Base interactions energy: -420.846 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.290 local terms energy: -147.430027 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -567.393436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.393436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.686780 (E_RNA) where: Base-Base interactions energy: -414.932 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.002 local terms energy: -152.752547 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -49.101 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: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -560.188475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.188475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.614805 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.003 local terms energy: -140.299345 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -46.998 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: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -503.701350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.701350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.065963 (E_RNA) where: Base-Base interactions energy: -382.996 where: short stacking energy: -143.055 Base-Backbone interact. energy: 3.145 local terms energy: -127.605485 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.390 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -608.021021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.021021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.214697 (E_RNA) where: Base-Base interactions energy: -440.027 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.212 local terms energy: -167.975791 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -48.152 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: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -609.656044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.656044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.749993 (E_RNA) where: Base-Base interactions energy: -440.670 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.000 local terms energy: -169.080309 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -48.446 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -591.280791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.280791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.515241 (E_RNA) where: Base-Base interactions energy: -435.322 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.045 local terms energy: -156.148675 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -48.488 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: 191 Temperature: 1.050000 Total energy: -587.021773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.021773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.349336 (E_RNA) where: Base-Base interactions energy: -426.697 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.004 local terms energy: -160.647823 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -48.779 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: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -580.743308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.743308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.780396 (E_RNA) where: Base-Base interactions energy: -426.994 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.317 local terms energy: -153.469291 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -48.799 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: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -577.459036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.459036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.642672 (E_RNA) where: Base-Base interactions energy: -429.663 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.001 local terms energy: -147.978676 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -49.165 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: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -570.497205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.497205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.987975 (E_RNA) where: Base-Base interactions energy: -417.526 where: short stacking energy: -165.563 Base-Backbone interact. energy: 0.657 local terms energy: -154.118599 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -51.788 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: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -574.823428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.823428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.159991 (E_RNA) where: Base-Base interactions energy: -428.054 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.002 local terms energy: -147.103945 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -48.890 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: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -549.256665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.256665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.774952 (E_RNA) where: Base-Base interactions energy: -407.706 where: short stacking energy: -154.067 Base-Backbone interact. energy: -0.132 local terms energy: -144.340327 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.403 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -505.296631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.296631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.171114 (E_RNA) where: Base-Base interactions energy: -377.269 where: short stacking energy: -139.797 Base-Backbone interact. energy: -1.638 local terms energy: -127.439005 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -617.785739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.785739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.960049 (E_RNA) where: Base-Base interactions energy: -453.515 where: short stacking energy: -177.269 Base-Backbone interact. energy: -0.005 local terms energy: -164.439551 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -51.124 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: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -596.482986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.482986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.676297 (E_RNA) where: Base-Base interactions energy: -438.437 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.000 local terms energy: -158.238969 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -52.397 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: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -596.763268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.763268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.895801 (E_RNA) where: Base-Base interactions energy: -439.504 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.000 local terms energy: -157.391663 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -51.211 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: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -591.783187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.783187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.203751 (E_RNA) where: Base-Base interactions energy: -432.451 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.299 local terms energy: -159.453856 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.754 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: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -583.398180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.398180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.664440 (E_RNA) where: Base-Base interactions energy: -423.909 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.001 local terms energy: -159.754488 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -50.305 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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -581.437728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.437728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.075886 (E_RNA) where: Base-Base interactions energy: -424.395 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.000 local terms energy: -157.680130 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -48.744 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: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -562.529141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.529141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.102690 (E_RNA) where: Base-Base interactions energy: -415.495 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.216 local terms energy: -147.392032 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -48.323 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: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -572.537229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.537229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.926386 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.001 local terms energy: -139.076917 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -49.494 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: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -559.730056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.730056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.416025 (E_RNA) where: Base-Base interactions energy: -406.218 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.632 local terms energy: -153.565314 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -51.832 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: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -501.428090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.428090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.109658 (E_RNA) where: Base-Base interactions energy: -378.407 where: short stacking energy: -139.231 Base-Backbone interact. energy: 0.033 local terms energy: -127.172210 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -624.359403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.359403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.383187 (E_RNA) where: Base-Base interactions energy: -451.838 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.000 local terms energy: -172.544436 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -52.340 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: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -606.404571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.404571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.577973 (E_RNA) where: Base-Base interactions energy: -443.199 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.156 local terms energy: -163.713074 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -594.286102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.286102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.594561 (E_RNA) where: Base-Base interactions energy: -436.165 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.002 local terms energy: -158.427700 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -49.724 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: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -594.018497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.018497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.364452 (E_RNA) where: Base-Base interactions energy: -438.171 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.001 local terms energy: -156.191986 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -51.142 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: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -585.876651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.876651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.384059 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.013 local terms energy: -151.504036 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -46.713 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: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -576.042281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.042281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.640401 (E_RNA) where: Base-Base interactions energy: -431.179 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.000 local terms energy: -145.461038 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -48.800 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: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -557.089294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.089294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.583726 (E_RNA) where: Base-Base interactions energy: -409.687 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.001 local terms energy: -147.896537 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -46.987 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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -571.826564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.826564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.029491 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.177 local terms energy: -138.467041 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -49.075 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: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -562.578031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.578031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.989617 (E_RNA) where: Base-Base interactions energy: -427.250 where: short stacking energy: -169.059 Base-Backbone interact. energy: 0.613 local terms energy: -136.624796 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -469.132631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.132631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.199870 (E_RNA) where: Base-Base interactions energy: -357.081 where: short stacking energy: -135.657 Base-Backbone interact. energy: -0.621 local terms energy: -112.498012 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -38.916 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: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -604.603089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.603089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.671354 (E_RNA) where: Base-Base interactions energy: -444.516 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.001 local terms energy: -160.153855 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.982 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: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -604.681489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.681489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.860474 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -169.726 Base-Backbone interact. energy: -0.001 local terms energy: -164.506083 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -50.473 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: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -606.811061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.811061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.071134 (E_RNA) where: Base-Base interactions energy: -436.871 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.001 local terms energy: -170.199708 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -51.216 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: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -589.672766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.672766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.813267 (E_RNA) where: Base-Base interactions energy: -440.109 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.001 local terms energy: -149.703743 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -50.368 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: 194 Temperature: 1.100000 Total energy: -588.995555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.995555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.196682 (E_RNA) where: Base-Base interactions energy: -439.461 where: short stacking energy: -175.323 Base-Backbone interact. energy: -0.002 local terms energy: -149.733908 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -49.414 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: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -581.202638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.202638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.778442 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.000 local terms energy: -155.309771 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -51.146 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: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -567.970266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.970266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.318394 (E_RNA) where: Base-Base interactions energy: -419.708 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.004 local terms energy: -148.606117 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -48.803 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: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -567.434551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.434551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.918241 (E_RNA) where: Base-Base interactions energy: -429.372 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.159 local terms energy: -138.386970 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -48.244 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: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -505.213332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.213332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.581712 (E_RNA) where: Base-Base interactions energy: -370.849 where: short stacking energy: -131.378 Base-Backbone interact. energy: 0.290 local terms energy: -135.022604 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -37.733 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: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -551.624955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.624955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.942243 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.060 local terms energy: -141.355021 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -45.196 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: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -616.215472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.215472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.283899 (E_RNA) where: Base-Base interactions energy: -449.010 where: short stacking energy: -176.748 Base-Backbone interact. energy: -0.003 local terms energy: -167.695504 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -605.802503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.989013 (E_RNA) where: Base-Base interactions energy: -447.505 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.003 local terms energy: -158.481480 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -51.897 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: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -592.710344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.710344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.975696 (E_RNA) where: Base-Base interactions energy: -436.782 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.001 local terms energy: -156.192295 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -48.375 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: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -582.719033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.719033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.968173 (E_RNA) where: Base-Base interactions energy: -427.852 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.496 local terms energy: -154.619843 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -51.581 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: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -584.931479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.931479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.196493 (E_RNA) where: Base-Base interactions energy: -425.120 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.001 local terms energy: -160.075743 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.083 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: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -579.908895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.908895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.074969 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.001 local terms energy: -153.617008 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -48.754 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: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -570.283601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.283601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.655405 (E_RNA) where: Base-Base interactions energy: -422.785 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.002 local terms energy: -150.341090 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -551.442119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.442119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.760598 (E_RNA) where: Base-Base interactions energy: -419.848 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.021 local terms energy: -131.891657 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -47.571 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: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -508.748804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.748804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.423051 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -141.917 Base-Backbone interact. energy: -0.234 local terms energy: -127.575019 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -535.768970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.768970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.487478 (E_RNA) where: Base-Base interactions energy: -398.547 where: short stacking energy: -147.838 Base-Backbone interact. energy: -0.122 local terms energy: -137.818840 where: bonds (distance) C4'-P energy: -10.954 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -46.029 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: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -608.882880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.882880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.228339 (E_RNA) where: Base-Base interactions energy: -440.920 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.003 local terms energy: -168.305103 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -51.855 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: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -607.686684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.686684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.841440 (E_RNA) where: Base-Base interactions energy: -444.108 where: short stacking energy: -172.667 Base-Backbone interact. energy: -0.001 local terms energy: -163.732758 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -51.021 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: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -608.158668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.158668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.450477 (E_RNA) where: Base-Base interactions energy: -437.879 where: short stacking energy: -170.765 Base-Backbone interact. energy: -0.122 local terms energy: -170.449001 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -50.781 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: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -593.524846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.524846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.921282 (E_RNA) where: Base-Base interactions energy: -441.447 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.130 local terms energy: -152.344423 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -48.799 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: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -584.462827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.462827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.656785 (E_RNA) where: Base-Base interactions energy: -421.846 where: short stacking energy: -161.412 Base-Backbone interact. energy: 0.119 local terms energy: -162.929045 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -49.826 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: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -579.064570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.064570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.135482 (E_RNA) where: Base-Base interactions energy: -428.617 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.124 local terms energy: -150.394039 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -49.771 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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -575.267183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.267183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.432101 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.004 local terms energy: -154.217435 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -560.855334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.855334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.455998 (E_RNA) where: Base-Base interactions energy: -416.026 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.002 local terms energy: -145.428087 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -46.549 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: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -557.815489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.815489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.393163 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.046 local terms energy: -139.437686 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -46.065 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: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -501.458173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.458173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.588183 (E_RNA) where: Base-Base interactions energy: -381.204 where: short stacking energy: -136.858 Base-Backbone interact. energy: 4.858 local terms energy: -127.708351 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -617.456018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.456018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.608822 (E_RNA) where: Base-Base interactions energy: -442.836 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.001 local terms energy: -174.771005 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -50.634 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: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -605.464572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.464572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.950910 (E_RNA) where: Base-Base interactions energy: -434.032 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.011 local terms energy: -171.907871 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -52.597 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: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -588.920762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.920762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.038372 (E_RNA) where: Base-Base interactions energy: -438.491 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.000 local terms energy: -151.891980 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -589.593758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.593758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.862270 (E_RNA) where: Base-Base interactions energy: -427.282 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.001 local terms energy: -162.782278 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -584.936852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.936852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.066725 (E_RNA) where: Base-Base interactions energy: -430.658 where: short stacking energy: -160.295 Base-Backbone interact. energy: -0.003 local terms energy: -154.405888 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -49.541 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -587.665048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.665048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.840689 (E_RNA) where: Base-Base interactions energy: -433.017 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.001 local terms energy: -154.821929 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -51.957 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: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -569.163195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.163195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.399518 (E_RNA) where: Base-Base interactions energy: -415.818 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.042 local terms energy: -153.539823 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -48.890 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: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -560.326900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.326900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.830767 (E_RNA) where: Base-Base interactions energy: -421.376 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.290 local terms energy: -139.164267 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -48.350 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -544.202616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.202616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.418986 (E_RNA) where: Base-Base interactions energy: -409.596 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.005 local terms energy: -135.856349 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -499.412714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.412714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.625052 (E_RNA) where: Base-Base interactions energy: -376.361 where: short stacking energy: -134.505 Base-Backbone interact. energy: 1.644 local terms energy: -125.753319 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -619.976092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.976092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.124691 (E_RNA) where: Base-Base interactions energy: -448.995 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.003 local terms energy: -171.127131 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.792 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: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -609.112126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.112126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.182304 (E_RNA) where: Base-Base interactions energy: -439.030 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.001 local terms energy: -170.151820 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -49.959 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: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -590.852580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.852580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.931764 (E_RNA) where: Base-Base interactions energy: -434.371 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.240 local terms energy: -156.320643 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -47.709 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: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -591.881450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.881450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.170987 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.002 local terms energy: -157.069499 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.792 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: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -578.397370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.397370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.851492 (E_RNA) where: Base-Base interactions energy: -416.562 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.003 local terms energy: -162.286440 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.877 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: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -580.128045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.128045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.526481 (E_RNA) where: Base-Base interactions energy: -421.350 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.001 local terms energy: -159.175417 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -48.890 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: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -574.240680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.240680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.556296 (E_RNA) where: Base-Base interactions energy: -420.474 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.001 local terms energy: -157.510450 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -560.630542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.630542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.170725 (E_RNA) where: Base-Base interactions energy: -406.882 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.002 local terms energy: -154.287178 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -49.011 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: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -499.380603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.380603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.447885 (E_RNA) where: Base-Base interactions energy: -378.059 where: short stacking energy: -142.661 Base-Backbone interact. energy: 2.333 local terms energy: -125.722277 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -530.224893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.224893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.443397 (E_RNA) where: Base-Base interactions energy: -402.963 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.001 local terms energy: -127.479512 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -46.313 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: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -611.053757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.053757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.308875 (E_RNA) where: Base-Base interactions energy: -439.991 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.001 local terms energy: -171.317002 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -49.737 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: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -595.839701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.839701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.925274 (E_RNA) where: Base-Base interactions energy: -438.580 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.041 local terms energy: -157.304138 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -47.998 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: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -598.877774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.877774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.345323 (E_RNA) where: Base-Base interactions energy: -432.794 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.001 local terms energy: -166.551095 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -49.352 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: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -594.271336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.271336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.413605 (E_RNA) where: Base-Base interactions energy: -432.019 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.012 local terms energy: -162.575163 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -586.869267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.869267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.612053 (E_RNA) where: Base-Base interactions energy: -432.273 where: short stacking energy: -168.084 Base-Backbone interact. energy: 1.257 local terms energy: -156.595823 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -48.728 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: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -583.023039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.023039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.343215 (E_RNA) where: Base-Base interactions energy: -435.593 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.002 local terms energy: -148.448275 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -582.174988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.174988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.485959 (E_RNA) where: Base-Base interactions energy: -418.345 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.008 local terms energy: -164.133138 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -51.612 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: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -566.403103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.403103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.961411 (E_RNA) where: Base-Base interactions energy: -420.391 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.001 local terms energy: -146.569290 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -49.488 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -505.448257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.448257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.325945 (E_RNA) where: Base-Base interactions energy: -371.615 where: short stacking energy: -141.052 Base-Backbone interact. energy: -0.245 local terms energy: -134.465972 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -552.542074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.542074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.702485 (E_RNA) where: Base-Base interactions energy: -406.837 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.168 local terms energy: -145.837724 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -603.757150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.757150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.840692 (E_RNA) where: Base-Base interactions energy: -442.799 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.046 local terms energy: -160.995982 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -50.958 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: 200 Temperature: 0.950000 Total energy: -601.027516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.027516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.347949 (E_RNA) where: Base-Base interactions energy: -442.716 where: short stacking energy: -173.309 Base-Backbone interact. energy: -0.021 local terms energy: -158.610655 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -50.254 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: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -600.898517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.898517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.974147 (E_RNA) where: Base-Base interactions energy: -439.484 where: short stacking energy: -173.457 Base-Backbone interact. energy: -0.241 local terms energy: -161.248615 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -48.922 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: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -581.822186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.822186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.367742 (E_RNA) where: Base-Base interactions energy: -431.202 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.005 local terms energy: -151.160296 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -48.404 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: 200 Temperature: 1.100000 Total energy: -592.285651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.285651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.511845 (E_RNA) where: Base-Base interactions energy: -441.795 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.001 local terms energy: -150.716311 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -48.598 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: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -576.748088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.748088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.027438 (E_RNA) where: Base-Base interactions energy: -427.879 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.003 local terms energy: -149.145252 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -50.405 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: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -573.663767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.663767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.415318 (E_RNA) where: Base-Base interactions energy: -428.653 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.001 local terms energy: -145.761771 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -47.320 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: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -564.518695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.518695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.979525 (E_RNA) where: Base-Base interactions energy: -418.568 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.003 local terms energy: -146.409181 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -49.173 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: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -549.181288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.181288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.500913 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.009 local terms energy: -136.111589 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -47.906 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: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -515.396956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.396956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.591206 (E_RNA) where: Base-Base interactions energy: -382.292 where: short stacking energy: -147.307 Base-Backbone interact. energy: -0.004 local terms energy: -134.295658 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 1.194 (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: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -609.226657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.226657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.589289 (E_RNA) where: Base-Base interactions energy: -431.792 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.002 local terms energy: -177.795050 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -50.800 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: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -606.980720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.980720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.215723 (E_RNA) where: Base-Base interactions energy: -433.799 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.006 local terms energy: -173.411096 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -51.046 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: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -595.741866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.741866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.134513 (E_RNA) where: Base-Base interactions energy: -442.301 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.002 local terms energy: -153.831454 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -49.097 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: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -587.948157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.948157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.170680 (E_RNA) where: Base-Base interactions energy: -433.116 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.002 local terms energy: -155.052698 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -51.509 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: 201 Temperature: 1.100000 Total energy: -578.217517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.217517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.502687 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.213 local terms energy: -152.889192 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -47.390 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: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -576.032068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.032068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.393631 (E_RNA) where: Base-Base interactions energy: -417.914 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.001 local terms energy: -158.478445 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -49.717 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: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -579.436299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.436299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815701 (E_RNA) where: Base-Base interactions energy: -431.562 where: short stacking energy: -163.173 Base-Backbone interact. energy: 1.453 local terms energy: -150.842755 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -573.853099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.853099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.419591 (E_RNA) where: Base-Base interactions energy: -423.306 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.002 local terms energy: -151.111749 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -48.073 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: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -556.467897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.467897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.593262 (E_RNA) where: Base-Base interactions energy: -414.891 where: short stacking energy: -154.484 Base-Backbone interact. energy: -0.000 local terms energy: -143.463869 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -517.203821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.203821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.749653 (E_RNA) where: Base-Base interactions energy: -388.137 where: short stacking energy: -144.994 Base-Backbone interact. energy: -0.935 local terms energy: -129.150616 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -609.606235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.606235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.748747 (E_RNA) where: Base-Base interactions energy: -444.180 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.239 local terms energy: -165.329864 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.829 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: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -596.748923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.748923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.860536 (E_RNA) where: Base-Base interactions energy: -442.062 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.001 local terms energy: -154.797969 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -49.631 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: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -608.511490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.511490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.580631 (E_RNA) where: Base-Base interactions energy: -441.090 where: short stacking energy: -172.878 Base-Backbone interact. energy: -0.280 local terms energy: -167.210430 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -51.074 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: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -578.888838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.888838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.972217 (E_RNA) where: Base-Base interactions energy: -439.539 where: short stacking energy: -167.859 Base-Backbone interact. energy: -0.003 local terms energy: -139.430521 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -49.538 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: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -585.766061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.766061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.941828 (E_RNA) where: Base-Base interactions energy: -435.946 where: short stacking energy: -171.818 Base-Backbone interact. energy: -0.123 local terms energy: -149.873042 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -50.002 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: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -577.165304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.165304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.683759 (E_RNA) where: Base-Base interactions energy: -426.198 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.002 local terms energy: -151.483813 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -47.570 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: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -572.752092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.752092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.817486 (E_RNA) where: Base-Base interactions energy: -418.079 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.248 local terms energy: -154.490871 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -49.692 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: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -563.675864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.675864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.045465 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.002 local terms energy: -144.356733 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -49.354 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: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -558.619454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.619454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.645957 (E_RNA) where: Base-Base interactions energy: -417.226 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.001 local terms energy: -141.472410 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -506.874502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.874502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.810736 (E_RNA) where: Base-Base interactions energy: -377.178 where: short stacking energy: -147.423 Base-Backbone interact. energy: -0.020 local terms energy: -130.612717 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.936 (S_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: 203 Temperature: 0.900000 Total energy: -609.334397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.334397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.453964 (E_RNA) where: Base-Base interactions energy: -443.651 where: short stacking energy: -173.556 Base-Backbone interact. energy: -0.293 local terms energy: -165.510112 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -50.743 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: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -598.412319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.412319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.536496 (E_RNA) where: Base-Base interactions energy: -447.400 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.002 local terms energy: -151.133938 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -49.574 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: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -596.884631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.884631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.316910 (E_RNA) where: Base-Base interactions energy: -433.943 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.001 local terms energy: -163.373192 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -52.208 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: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -577.763445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.763445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.116563 (E_RNA) where: Base-Base interactions energy: -433.224 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.005 local terms energy: -144.887807 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.907 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: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -582.936164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.936164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.310072 (E_RNA) where: Base-Base interactions energy: -426.452 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.001 local terms energy: -156.857657 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -50.160 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: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -584.100756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.100756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.522292 (E_RNA) where: Base-Base interactions energy: -429.965 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.041 local terms energy: -154.515916 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -49.507 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: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -570.409461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.409461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.696724 (E_RNA) where: Base-Base interactions energy: -433.090 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.001 local terms energy: -138.282023 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -575.925038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.925038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.912368 (E_RNA) where: Base-Base interactions energy: -415.643 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.005 local terms energy: -161.264352 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -50.761 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: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -552.595838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.595838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.186501 (E_RNA) where: Base-Base interactions energy: -408.553 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.003 local terms energy: -144.865090 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -499.460055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.460055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.392611 (E_RNA) where: Base-Base interactions energy: -383.470 where: short stacking energy: -140.607 Base-Backbone interact. energy: 2.762 local terms energy: -119.804959 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -606.653117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.653117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.685307 (E_RNA) where: Base-Base interactions energy: -435.963 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.001 local terms energy: -170.721599 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -50.546 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: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -602.434747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.434747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.090786 (E_RNA) where: Base-Base interactions energy: -438.957 where: short stacking energy: -170.564 Base-Backbone interact. energy: -0.001 local terms energy: -164.132676 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -52.635 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: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -609.446813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.446813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.665038 (E_RNA) where: Base-Base interactions energy: -437.596 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.007 local terms energy: -172.061804 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -50.844 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: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -590.703127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.703127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.996788 (E_RNA) where: Base-Base interactions energy: -434.830 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.001 local terms energy: -156.166298 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -51.682 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: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -585.795312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.795312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.155298 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.003 local terms energy: -156.426031 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -49.036 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: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -573.547286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.547286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.742147 (E_RNA) where: Base-Base interactions energy: -424.021 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.005 local terms energy: -149.716726 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -50.405 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: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -574.876325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.876325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.153420 (E_RNA) where: Base-Base interactions energy: -425.717 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.075 local terms energy: -149.361159 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -47.359 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: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -549.090607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.090607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.811098 (E_RNA) where: Base-Base interactions energy: -413.326 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.130 local terms energy: -136.355026 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -46.737 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: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -548.783853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.783853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.508423 (E_RNA) where: Base-Base interactions energy: -415.397 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.048 local terms energy: -136.022128 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -507.879859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.879859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.426536 (E_RNA) where: Base-Base interactions energy: -385.427 where: short stacking energy: -142.196 Base-Backbone interact. energy: -0.119 local terms energy: -122.881047 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -42.500 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: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -615.187993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.187993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.318826 (E_RNA) where: Base-Base interactions energy: -445.112 where: short stacking energy: -171.893 Base-Backbone interact. energy: -0.001 local terms energy: -170.206474 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -51.226 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: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -606.347849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.347849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.498669 (E_RNA) where: Base-Base interactions energy: -443.795 where: short stacking energy: -175.349 Base-Backbone interact. energy: 0.380 local terms energy: -163.083584 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -47.517 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: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -595.072306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.539684 (E_RNA) where: Base-Base interactions energy: -434.319 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.050 local terms energy: -161.170805 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -49.982 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: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -599.363287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.363287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.668312 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.076 local terms energy: -164.045729 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -52.623 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: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -575.375137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.375137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.579901 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.289 local terms energy: -152.900738 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -50.281 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: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -576.892391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.892391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.290361 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.167 local terms energy: -150.678646 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -579.371171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.371171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.544684 (E_RNA) where: Base-Base interactions energy: -416.606 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.001 local terms energy: -162.937240 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -47.871 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: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -562.812146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.812146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.194945 (E_RNA) where: Base-Base interactions energy: -413.447 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.001 local terms energy: -149.747766 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -47.810 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: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -542.636705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.636705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.215191 (E_RNA) where: Base-Base interactions energy: -388.847 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.607 local terms energy: -153.896511 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -526.904616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.904616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.862026 (E_RNA) where: Base-Base interactions energy: -391.088 where: short stacking energy: -149.247 Base-Backbone interact. energy: -0.070 local terms energy: -136.703859 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -614.282200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.282200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.545712 (E_RNA) where: Base-Base interactions energy: -443.738 where: short stacking energy: -173.834 Base-Backbone interact. energy: -0.000 local terms energy: -170.807202 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -51.581 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: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -602.623702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.623702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.005863 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -172.259 Base-Backbone interact. energy: -0.001 local terms energy: -163.193886 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.159 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -602.421324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.421324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.482357 (E_RNA) where: Base-Base interactions energy: -440.556 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.239 local terms energy: -161.687476 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -48.680 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: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -584.224562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.224562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.436799 (E_RNA) where: Base-Base interactions energy: -433.290 where: short stacking energy: -172.685 Base-Backbone interact. energy: -0.300 local terms energy: -152.663278 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -586.829532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.829532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.925861 (E_RNA) where: Base-Base interactions energy: -425.287 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.012 local terms energy: -161.626752 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.680 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: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -581.325215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.325215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.419350 (E_RNA) where: Base-Base interactions energy: -431.780 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.007 local terms energy: -149.632841 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -48.902 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: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -576.503151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.503151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.777036 (E_RNA) where: Base-Base interactions energy: -425.859 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.124 local terms energy: -150.794580 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -49.001 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: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -584.773272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.773272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.313307 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.002 local terms energy: -158.997639 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.691 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: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -524.294807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.294807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.785153 (E_RNA) where: Base-Base interactions energy: -388.416 where: short stacking energy: -138.990 Base-Backbone interact. energy: 0.005 local terms energy: -136.373796 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -42.808 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: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -544.752518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.752518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.061059 (E_RNA) where: Base-Base interactions energy: -399.326 where: short stacking energy: -147.912 Base-Backbone interact. energy: -0.011 local terms energy: -145.723342 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -46.894 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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -606.182828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.182828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.591710 (E_RNA) where: Base-Base interactions energy: -439.599 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.212 local terms energy: -166.781377 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -50.879 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: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -601.377368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.377368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.624271 (E_RNA) where: Base-Base interactions energy: -449.483 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.002 local terms energy: -152.139202 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -51.874 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: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -597.760091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.760091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.968640 (E_RNA) where: Base-Base interactions energy: -440.292 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.486 local terms energy: -157.190121 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -48.616 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: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -590.143109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.143109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.508677 (E_RNA) where: Base-Base interactions energy: -438.820 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.010 local terms energy: -151.678470 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.102 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: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -590.371116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.371116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.541531 (E_RNA) where: Base-Base interactions energy: -435.185 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.004 local terms energy: -155.351822 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -51.846 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: 207 Temperature: 1.150000 Total energy: -576.870940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.870940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.069072 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.005 local terms energy: -147.212539 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -48.395 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: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -561.336495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.336495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.734592 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.002 local terms energy: -142.789518 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -48.410 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: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -569.918583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.918583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.465162 (E_RNA) where: Base-Base interactions energy: -408.879 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.001 local terms energy: -161.585134 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.065 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: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -530.285464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.285464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.743794 (E_RNA) where: Base-Base interactions energy: -390.077 where: short stacking energy: -144.048 Base-Backbone interact. energy: 0.129 local terms energy: -140.796231 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -40.689 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: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -536.292328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.292328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.525100 (E_RNA) where: Base-Base interactions energy: -399.116 where: short stacking energy: -147.954 Base-Backbone interact. energy: 1.691 local terms energy: -139.100269 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -46.117 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: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -610.425651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.425651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.501011 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -171.460 Base-Backbone interact. energy: -0.000 local terms energy: -168.319348 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -47.934 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: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -603.627782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.627782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.749752 (E_RNA) where: Base-Base interactions energy: -448.309 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.004 local terms energy: -155.436889 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.806 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: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -596.891551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.891551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.289561 (E_RNA) where: Base-Base interactions energy: -436.235 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.001 local terms energy: -161.068423 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -588.153390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.153390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.357116 (E_RNA) where: Base-Base interactions energy: -437.465 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.001 local terms energy: -150.948187 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -581.955472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.955472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.165303 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.001 local terms energy: -150.039477 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -49.818 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: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -573.894931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.894931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.235613 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.240 local terms energy: -161.239402 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -47.989 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: 208 Temperature: 1.200000 Total energy: -576.560891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.560891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.825363 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.044 local terms energy: -149.422364 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -48.645 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: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -555.984896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.984896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.549959 (E_RNA) where: Base-Base interactions energy: -420.517 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.003 local terms energy: -136.030107 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -49.294 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: 208 Temperature: 1.300000 Total energy: -533.638876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.638876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.897243 (E_RNA) where: Base-Base interactions energy: -407.410 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.350 local terms energy: -126.137421 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -11.080 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -43.118 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: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -533.921918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.921918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.352845 (E_RNA) where: Base-Base interactions energy: -394.417 where: short stacking energy: -148.537 Base-Backbone interact. energy: -0.002 local terms energy: -139.934469 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -45.097 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: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -616.383513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.383513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.509024 (E_RNA) where: Base-Base interactions energy: -450.823 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.000 local terms energy: -165.686224 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -51.080 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -605.253528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.253528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.809191 (E_RNA) where: Base-Base interactions energy: -438.620 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.001 local terms energy: -167.188409 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -50.897 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: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -598.955807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.955807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.719005 (E_RNA) where: Base-Base interactions energy: -436.160 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.628 local terms energy: -162.930539 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -49.070 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: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -592.885352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.885352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058957 (E_RNA) where: Base-Base interactions energy: -428.335 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.001 local terms energy: -164.722273 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.878 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: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -592.821162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.610851 (E_RNA) where: Base-Base interactions energy: -437.057 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.001 local terms energy: -156.552674 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -52.100 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: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -577.703601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.703601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.868555 (E_RNA) where: Base-Base interactions energy: -422.467 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.001 local terms energy: -155.400408 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -49.458 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: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -572.373015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.373015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.734213 (E_RNA) where: Base-Base interactions energy: -418.139 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.025 local terms energy: -154.570317 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.599 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: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -529.563947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.563947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.339885 (E_RNA) where: Base-Base interactions energy: -396.851 where: short stacking energy: -148.766 Base-Backbone interact. energy: 0.996 local terms energy: -134.485046 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -39.644 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: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -559.509794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.509794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.858211 (E_RNA) where: Base-Base interactions energy: -412.017 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.574 local terms energy: -147.266713 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -48.254 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: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -544.167815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.167815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.447134 (E_RNA) where: Base-Base interactions energy: -406.169 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.070 local terms energy: -138.208519 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -44.631 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: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -608.122117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.122117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.222030 (E_RNA) where: Base-Base interactions energy: -440.303 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.004 local terms energy: -167.915690 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -52.676 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: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -602.541859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.541859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.030937 (E_RNA) where: Base-Base interactions energy: -446.129 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.001 local terms energy: -156.901640 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -49.151 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: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -595.673723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.673723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.835763 (E_RNA) where: Base-Base interactions energy: -436.080 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.001 local terms energy: -159.754962 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -46.941 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: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -590.530429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.530429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.707112 (E_RNA) where: Base-Base interactions energy: -434.760 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.006 local terms energy: -155.941165 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -51.066 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: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -587.559210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.559210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.891633 (E_RNA) where: Base-Base interactions energy: -431.784 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.002 local terms energy: -156.106124 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -49.188 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: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -572.878977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.878977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.066948 (E_RNA) where: Base-Base interactions energy: -422.234 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.005 local terms energy: -150.828361 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -47.558 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: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -544.641803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.641803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.177437 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -156.939 Base-Backbone interact. energy: 0.114 local terms energy: -128.849034 where: bonds (distance) C4'-P energy: -10.669 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -43.404 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: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -565.628383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.628383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.726279 (E_RNA) where: Base-Base interactions energy: -419.522 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.008 local terms energy: -146.195831 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -51.331 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: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -552.322544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.322544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.569675 (E_RNA) where: Base-Base interactions energy: -410.212 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.009 local terms energy: -142.348542 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -49.200 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: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -539.503761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.503761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.922401 (E_RNA) where: Base-Base interactions energy: -400.324 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.003 local terms energy: -139.595162 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -46.007 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: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -622.921185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.921185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.004478 (E_RNA) where: Base-Base interactions energy: -451.215 where: short stacking energy: -175.274 Base-Backbone interact. energy: -0.003 local terms energy: -171.786585 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -52.809 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: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -616.331643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.331643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.661360 (E_RNA) where: Base-Base interactions energy: -445.724 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.004 local terms energy: -170.933087 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -50.488 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: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -591.295715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.295715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.426310 (E_RNA) where: Base-Base interactions energy: -434.742 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.012 local terms energy: -156.672247 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -47.816 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: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -589.880039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.880039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.348551 (E_RNA) where: Base-Base interactions energy: -437.203 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.397 local terms energy: -152.748193 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -50.566 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: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -580.643060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.643060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.220162 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.124 local terms energy: -158.824211 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -50.655 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: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -583.880986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.880986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.209862 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.291 local terms energy: -155.652923 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -51.176 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: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -540.042422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.042422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.488897 (E_RNA) where: Base-Base interactions energy: -399.191 where: short stacking energy: -145.924 Base-Backbone interact. energy: 1.846 local terms energy: -143.143515 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -40.339 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: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -560.920551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.920551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.967569 (E_RNA) where: Base-Base interactions energy: -414.525 where: short stacking energy: -154.549 Base-Backbone interact. energy: -0.001 local terms energy: -147.536915 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -557.447183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.447183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.641151 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -159.100 Base-Backbone interact. energy: -0.003 local terms energy: -136.037651 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -47.889 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: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -552.939303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.939303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.091688 (E_RNA) where: Base-Base interactions energy: -410.761 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.000 local terms energy: -142.330644 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -47.912 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: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -612.079634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.079634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.245013 (E_RNA) where: Base-Base interactions energy: -449.408 where: short stacking energy: -169.878 Base-Backbone interact. energy: -0.003 local terms energy: -162.834326 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -52.986 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: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -608.371830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.371830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.785603 (E_RNA) where: Base-Base interactions energy: -438.922 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.000 local terms energy: -169.863354 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -51.166 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: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -592.568697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.568697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.757089 (E_RNA) where: Base-Base interactions energy: -433.398 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.123 local terms energy: -159.236826 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -47.635 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: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -587.520014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.520014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.899039 (E_RNA) where: Base-Base interactions energy: -437.035 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.007 local terms energy: -150.856604 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -51.070 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: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -583.311397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.311397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.555744 (E_RNA) where: Base-Base interactions energy: -439.472 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.148 local terms energy: -143.935401 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -49.726 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: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -579.395589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.395589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.922298 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.001 local terms energy: -153.602893 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -47.595 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: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -567.831567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.831567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.321628 (E_RNA) where: Base-Base interactions energy: -431.076 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.002 local terms energy: -138.695716 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -528.295421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.295421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.430596 (E_RNA) where: Base-Base interactions energy: -390.747 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.029 local terms energy: -138.654193 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -42.678 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: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -557.419688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.419688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.683656 (E_RNA) where: Base-Base interactions energy: -408.631 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.001 local terms energy: -149.051990 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -46.904 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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -534.996672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.996672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.805972 (E_RNA) where: Base-Base interactions energy: -403.637 where: short stacking energy: -153.320 Base-Backbone interact. energy: -0.175 local terms energy: -131.994059 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -613.062700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.062700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.282819 (E_RNA) where: Base-Base interactions energy: -443.125 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.125 local terms energy: -170.032725 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -51.934 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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -606.683547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.683547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.913203 (E_RNA) where: Base-Base interactions energy: -445.565 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.005 local terms energy: -161.343150 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -50.381 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: 213 Temperature: 1.000000 Total energy: -598.931746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.931746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.126990 (E_RNA) where: Base-Base interactions energy: -434.831 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.156 local terms energy: -164.139712 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -50.960 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: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -593.014995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.014995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.205029 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.002 local terms energy: -161.377039 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.921 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: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -581.841112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.841112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.031114 (E_RNA) where: Base-Base interactions energy: -429.061 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.043 local terms energy: -152.982743 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -575.666657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.666657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.174236 (E_RNA) where: Base-Base interactions energy: -425.080 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.309 local terms energy: -150.784825 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -48.504 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: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -564.762802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.762802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.251409 (E_RNA) where: Base-Base interactions energy: -424.665 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.043 local terms energy: -140.543585 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -46.953 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: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -562.533678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.533678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.897344 (E_RNA) where: Base-Base interactions energy: -419.613 where: short stacking energy: -159.273 Base-Backbone interact. energy: 0.245 local terms energy: -143.529460 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -47.304 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: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -531.382497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.382497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.712325 (E_RNA) where: Base-Base interactions energy: -394.523 where: short stacking energy: -153.068 Base-Backbone interact. energy: -0.092 local terms energy: -137.097246 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -39.295 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: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -543.400595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.400595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.090943 (E_RNA) where: Base-Base interactions energy: -405.848 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.021 local terms energy: -138.449780 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -604.671439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.671439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.839147 (E_RNA) where: Base-Base interactions energy: -437.314 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.002 local terms energy: -167.522402 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -51.207 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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -594.743941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.743941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.017910 (E_RNA) where: Base-Base interactions energy: -438.889 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.012 local terms energy: -156.116730 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -46.967 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: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -603.101624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.101624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.210863 (E_RNA) where: Base-Base interactions energy: -439.013 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.002 local terms energy: -164.196062 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -46.893 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: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -593.446386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.446386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.689993 (E_RNA) where: Base-Base interactions energy: -449.342 where: short stacking energy: -174.842 Base-Backbone interact. energy: -0.001 local terms energy: -144.346965 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -49.162 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: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -593.078793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.078793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.225452 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.000 local terms energy: -158.895764 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -49.558 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: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -568.423759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.423759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.236676 (E_RNA) where: Base-Base interactions energy: -427.521 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.014 local terms energy: -141.701540 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -48.183 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: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -565.635287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.635287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.307028 (E_RNA) where: Base-Base interactions energy: -407.562 where: short stacking energy: -155.841 Base-Backbone interact. energy: 1.407 local terms energy: -160.152688 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -48.701 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: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -541.727772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.727772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.502922 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -146.327 Base-Backbone interact. energy: -0.316 local terms energy: -131.894852 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -46.170 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: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -568.662205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.662205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.751595 (E_RNA) where: Base-Base interactions energy: -419.311 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.001 local terms energy: -149.439458 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -47.777 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: 214 Temperature: 1.350000 Total energy: -525.499104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.499104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.044593 (E_RNA) where: Base-Base interactions energy: -389.452 where: short stacking energy: -145.325 Base-Backbone interact. energy: 3.120 local terms energy: -139.712886 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -41.044 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: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -613.868819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.868819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.062445 (E_RNA) where: Base-Base interactions energy: -449.736 where: short stacking energy: -173.315 Base-Backbone interact. energy: -0.042 local terms energy: -164.283813 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -51.155 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: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -603.830921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.830921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.059892 (E_RNA) where: Base-Base interactions energy: -441.073 where: short stacking energy: -173.270 Base-Backbone interact. energy: -0.003 local terms energy: -162.983738 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -51.468 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: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -595.933929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.933929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.261583 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.001 local terms energy: -162.039469 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -50.362 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: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -589.983337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.266939 (E_RNA) where: Base-Base interactions energy: -426.647 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.003 local terms energy: -163.616268 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -51.853 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: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -586.631504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.631504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.151799 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.002 local terms energy: -154.302961 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -48.137 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: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -571.864462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.864462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.209258 (E_RNA) where: Base-Base interactions energy: -426.128 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.002 local terms energy: -146.079002 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -48.178 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: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -563.608951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.608951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.954611 (E_RNA) where: Base-Base interactions energy: -417.418 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.005 local terms energy: -146.684634 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -564.601484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.601484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.001749 (E_RNA) where: Base-Base interactions energy: -412.557 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.001 local terms energy: -152.444324 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -49.779 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: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -524.821251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.821251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.554116 (E_RNA) where: Base-Base interactions energy: -405.069 where: short stacking energy: -152.585 Base-Backbone interact. energy: -0.104 local terms energy: -120.381391 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -515.098019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.098019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.125771 (E_RNA) where: Base-Base interactions energy: -388.308 where: short stacking energy: -142.227 Base-Backbone interact. energy: 0.113 local terms energy: -127.931110 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -42.467 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: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -614.246386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.246386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.374919 (E_RNA) where: Base-Base interactions energy: -442.297 where: short stacking energy: -171.912 Base-Backbone interact. energy: -0.240 local terms energy: -171.838469 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -51.307 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: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -599.767114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.767114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.102105 (E_RNA) where: Base-Base interactions energy: -433.258 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.000 local terms energy: -166.843720 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -51.421 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: 216 Temperature: 1.000000 Total energy: -601.768738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.768738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.106566 (E_RNA) where: Base-Base interactions energy: -443.766 where: short stacking energy: -174.044 Base-Backbone interact. energy: -0.012 local terms energy: -158.353581 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -593.384516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.384516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.649693 (E_RNA) where: Base-Base interactions energy: -440.227 where: short stacking energy: -171.418 Base-Backbone interact. energy: -0.158 local terms energy: -153.264603 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -49.668 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: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -587.539867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.539867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.629396 (E_RNA) where: Base-Base interactions energy: -427.981 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.005 local terms energy: -159.642557 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -51.429 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -583.505165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.505165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.798340 (E_RNA) where: Base-Base interactions energy: -426.887 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.004 local terms energy: -156.907252 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -51.616 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: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -572.889139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.889139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.120308 (E_RNA) where: Base-Base interactions energy: -430.224 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.002 local terms energy: -142.894432 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -48.483 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: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -560.581431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.581431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.051122 (E_RNA) where: Base-Base interactions energy: -421.557 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.002 local terms energy: -139.492879 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -47.938 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: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -532.090546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.090546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.283155 (E_RNA) where: Base-Base interactions energy: -392.453 where: short stacking energy: -143.816 Base-Backbone interact. energy: 1.141 local terms energy: -141.653158 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -520.383331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.383331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.987892 (E_RNA) where: Base-Base interactions energy: -394.233 where: short stacking energy: -149.426 Base-Backbone interact. energy: -0.042 local terms energy: -126.713239 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -47.106 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: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -610.011458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.011458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.334661 (E_RNA) where: Base-Base interactions energy: -452.336 where: short stacking energy: -173.792 Base-Backbone interact. energy: -0.001 local terms energy: -157.997764 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -50.595 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: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -605.013535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.013535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.119157 (E_RNA) where: Base-Base interactions energy: -449.810 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.011 local terms energy: -155.298155 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -46.986 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: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -593.202057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.202057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.330482 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.000 local terms energy: -158.159396 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -48.278 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: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -595.406244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.406244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.606355 (E_RNA) where: Base-Base interactions energy: -442.829 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.013 local terms energy: -152.764685 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -50.547 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: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -582.012283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.012283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.103111 (E_RNA) where: Base-Base interactions energy: -437.951 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.005 local terms energy: -144.147208 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -47.933 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: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -584.246591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.246591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.769234 (E_RNA) where: Base-Base interactions energy: -439.961 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.001 local terms energy: -144.807205 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -50.480 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -565.997852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.997852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.455810 (E_RNA) where: Base-Base interactions energy: -419.272 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.056 local terms energy: -147.127478 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -50.770 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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -567.831823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.831823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.118498 (E_RNA) where: Base-Base interactions energy: -415.501 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.001 local terms energy: -152.616733 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -48.196 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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -526.045933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.045933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.379853 (E_RNA) where: Base-Base interactions energy: -396.932 where: short stacking energy: -146.763 Base-Backbone interact. energy: 1.276 local terms energy: -130.724131 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -38.369 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: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -541.566613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.566613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.138249 (E_RNA) where: Base-Base interactions energy: -411.502 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.006 local terms energy: -130.928154 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -613.909746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.909746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.204922 (E_RNA) where: Base-Base interactions energy: -444.680 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.001 local terms energy: -169.523943 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -51.887 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: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -598.286464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.286464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.590520 (E_RNA) where: Base-Base interactions energy: -437.862 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.001 local terms energy: -160.727791 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -50.473 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: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -596.246308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.246308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.340620 (E_RNA) where: Base-Base interactions energy: -439.138 where: short stacking energy: -176.366 Base-Backbone interact. energy: -0.001 local terms energy: -157.201330 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -50.534 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: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -596.460161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.460161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.649346 (E_RNA) where: Base-Base interactions energy: -434.167 where: short stacking energy: -170.246 Base-Backbone interact. energy: -0.001 local terms energy: -162.481452 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -51.473 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: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -584.333126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.333126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.812535 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.000 local terms energy: -160.040890 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -48.232 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: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -575.758309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.758309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.821513 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.012 local terms energy: -148.802719 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -49.181 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: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -575.707580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.707580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.960044 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.001 local terms energy: -143.415925 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -49.453 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: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -560.014209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.014209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.301825 (E_RNA) where: Base-Base interactions energy: -417.504 where: short stacking energy: -157.748 Base-Backbone interact. energy: -0.001 local terms energy: -143.294888 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -555.835774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.835774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.699794 (E_RNA) where: Base-Base interactions energy: -411.564 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.000 local terms energy: -145.425642 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -519.375340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.375340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.996231 (E_RNA) where: Base-Base interactions energy: -403.248 where: short stacking energy: -145.614 Base-Backbone interact. energy: 4.499 local terms energy: -121.247129 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -38.527 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: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -605.858166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.858166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.046151 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.006 local terms energy: -164.206747 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -606.780051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.780051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.136840 (E_RNA) where: Base-Base interactions energy: -441.618 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.001 local terms energy: -165.517919 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -48.884 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: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -599.303991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.303991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.546754 (E_RNA) where: Base-Base interactions energy: -437.014 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.001 local terms energy: -162.531777 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -47.947 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: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -589.410133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.410133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.784035 (E_RNA) where: Base-Base interactions energy: -431.941 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.001 local terms energy: -157.842020 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -50.148 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: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -599.176072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.176072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.648351 (E_RNA) where: Base-Base interactions energy: -438.323 where: short stacking energy: -166.316 Base-Backbone interact. energy: 0.031 local terms energy: -161.356138 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -52.511 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: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -588.624136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.624136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.964233 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.001 local terms energy: -162.033321 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -50.558 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: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -573.569522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.569522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.595577 (E_RNA) where: Base-Base interactions energy: -422.864 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.000 local terms energy: -150.731197 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -49.704 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: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -564.925726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.925726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.449764 (E_RNA) where: Base-Base interactions energy: -429.233 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.002 local terms energy: -136.215377 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -48.216 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: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -565.890127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.890127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.184103 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.003 local terms energy: -146.551039 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -49.069 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -529.886217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.886217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.463475 (E_RNA) where: Base-Base interactions energy: -395.557 where: short stacking energy: -143.586 Base-Backbone interact. energy: -0.010 local terms energy: -134.895963 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -44.853 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: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -604.742877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.742877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.018577 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.000 local terms energy: -168.736566 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -608.816871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.816871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.164546 (E_RNA) where: Base-Base interactions energy: -448.562 where: short stacking energy: -177.821 Base-Backbone interact. energy: -0.002 local terms energy: -160.600108 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -49.891 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: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -583.389871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.389871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.608106 (E_RNA) where: Base-Base interactions energy: -423.719 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.000 local terms energy: -159.889144 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -48.366 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: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -600.507640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.507640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.602801 (E_RNA) where: Base-Base interactions energy: -438.220 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.000 local terms energy: -162.382698 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -50.348 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: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -588.285605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.285605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.404632 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.000 local terms energy: -153.737147 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -52.206 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: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -581.647610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.647610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.729389 (E_RNA) where: Base-Base interactions energy: -431.266 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.006 local terms energy: -150.457273 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -50.630 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: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -575.473623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.473623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.849025 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.001 local terms energy: -152.467616 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -49.000 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: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -568.999514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.999514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.041490 (E_RNA) where: Base-Base interactions energy: -420.438 where: short stacking energy: -161.714 Base-Backbone interact. energy: 0.471 local terms energy: -149.565562 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -548.189895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.189895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.645610 (E_RNA) where: Base-Base interactions energy: -400.533 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.001 local terms energy: -148.111597 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -46.372 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: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -541.396362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.396362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.755381 (E_RNA) where: Base-Base interactions energy: -404.148 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.007 local terms energy: -137.600069 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -46.291 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: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -608.165128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.165128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.325323 (E_RNA) where: Base-Base interactions energy: -446.808 where: short stacking energy: -173.073 Base-Backbone interact. energy: -0.239 local terms energy: -161.278043 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -48.181 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -600.706804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.706804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.017923 (E_RNA) where: Base-Base interactions energy: -439.861 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.282 local terms energy: -160.875135 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -49.040 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: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -591.275784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.275784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.493793 (E_RNA) where: Base-Base interactions energy: -437.964 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.002 local terms energy: -153.527755 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -49.497 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: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -590.426610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.426610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.916350 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.122 local terms energy: -158.902587 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -50.529 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: 221 Temperature: 1.100000 Total energy: -587.400217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.400217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.823993 (E_RNA) where: Base-Base interactions energy: -433.268 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.001 local terms energy: -154.555114 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -47.767 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: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -571.975948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.975948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.520011 (E_RNA) where: Base-Base interactions energy: -424.857 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.004 local terms energy: -147.658724 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.651 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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -569.611695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.611695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.735901 (E_RNA) where: Base-Base interactions energy: -420.651 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.006 local terms energy: -149.077987 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -49.371 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: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -555.296008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.296008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.674358 (E_RNA) where: Base-Base interactions energy: -416.592 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.156 local terms energy: -138.926095 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -47.053 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: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -551.160994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.160994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.527642 (E_RNA) where: Base-Base interactions energy: -403.499 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.017 local terms energy: -148.011711 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -43.921 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: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -546.784522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.784522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.205681 (E_RNA) where: Base-Base interactions energy: -405.883 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.001 local terms energy: -142.244761 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -606.193683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.193683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.270882 (E_RNA) where: Base-Base interactions energy: -444.508 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.033 local terms energy: -161.730154 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -50.933 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -606.931995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.931995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.203215 (E_RNA) where: Base-Base interactions energy: -440.544 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.002 local terms energy: -166.657014 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -50.069 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: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -598.845169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.845169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060563 (E_RNA) where: Base-Base interactions energy: -439.319 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.001 local terms energy: -159.740215 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -50.167 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: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -583.981458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.981458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185414 (E_RNA) where: Base-Base interactions energy: -430.518 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.001 local terms energy: -153.666502 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -51.413 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: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -592.224701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.224701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.960622 (E_RNA) where: Base-Base interactions energy: -433.617 where: short stacking energy: -176.764 Base-Backbone interact. energy: -0.001 local terms energy: -159.342082 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -588.587490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.587490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.117159 (E_RNA) where: Base-Base interactions energy: -430.171 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.238 local terms energy: -158.708312 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -49.140 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -573.853818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.853818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.037913 (E_RNA) where: Base-Base interactions energy: -422.168 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.001 local terms energy: -151.869186 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -46.609 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: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -554.931580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.931580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.082143 (E_RNA) where: Base-Base interactions energy: -417.260 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.008 local terms energy: -137.814083 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -47.375 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: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -558.755979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.755979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.194240 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.002 local terms energy: -148.724553 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -47.108 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: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -547.279625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.279625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.597994 (E_RNA) where: Base-Base interactions energy: -419.103 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.002 local terms energy: -128.493791 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -47.529 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: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -605.498711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.498711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.612241 (E_RNA) where: Base-Base interactions energy: -438.853 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.415 local terms energy: -166.343683 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -51.486 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: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -603.329867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.329867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.781765 (E_RNA) where: Base-Base interactions energy: -442.622 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.003 local terms energy: -161.156393 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -47.481 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: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -603.053994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.053994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.563810 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.198 local terms energy: -164.031787 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -52.218 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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -594.364218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.364218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.470967 (E_RNA) where: Base-Base interactions energy: -441.254 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.001 local terms energy: -153.215096 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -50.922 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: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -590.130888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.130888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.365388 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -170.897 Base-Backbone interact. energy: -0.007 local terms energy: -150.964832 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -51.335 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: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -574.481561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.481561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.002643 (E_RNA) where: Base-Base interactions energy: -423.010 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.042 local terms energy: -152.101830 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -562.851791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.851791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.947958 (E_RNA) where: Base-Base interactions energy: -412.164 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.243 local terms energy: -150.541413 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -48.805 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: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -558.838273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.838273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.171879 (E_RNA) where: Base-Base interactions energy: -415.074 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.664 local terms energy: -143.434039 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.621 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: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -548.682965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.682965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.939566 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -157.512 Base-Backbone interact. energy: -0.036 local terms energy: -136.100069 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -46.761 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: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -545.993434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.993434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.579279 (E_RNA) where: Base-Base interactions energy: -405.976 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.008 local terms energy: -140.594730 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -48.952 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: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -616.519950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.519950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.670429 (E_RNA) where: Base-Base interactions energy: -446.938 where: short stacking energy: -177.507 Base-Backbone interact. energy: -0.002 local terms energy: -169.730950 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -51.804 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: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -602.184798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.184798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.440922 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -171.310 Base-Backbone interact. energy: -0.001 local terms energy: -168.318560 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -48.353 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: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -601.858974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.858974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.003916 (E_RNA) where: Base-Base interactions energy: -440.911 where: short stacking energy: -171.495 Base-Backbone interact. energy: -0.282 local terms energy: -160.811258 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -51.131 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: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -592.635634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.635634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.944498 (E_RNA) where: Base-Base interactions energy: -440.747 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.001 local terms energy: -152.197184 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.604 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: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -585.505996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.505996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.750530 (E_RNA) where: Base-Base interactions energy: -432.089 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.089 local terms energy: -153.572007 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -49.055 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: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -578.125136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.125136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.270974 (E_RNA) where: Base-Base interactions energy: -424.347 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.162 local terms energy: -153.761841 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -47.528 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: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -576.279415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.279415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.586839 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.001 local terms energy: -154.693981 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -48.904 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: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -549.062461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.062461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.524495 (E_RNA) where: Base-Base interactions energy: -406.071 where: short stacking energy: -155.176 Base-Backbone interact. energy: -0.004 local terms energy: -143.449584 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -49.323 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: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -549.121273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.121273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.605658 (E_RNA) where: Base-Base interactions energy: -415.836 where: short stacking energy: -155.820 Base-Backbone interact. energy: -0.006 local terms energy: -133.763318 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -46.497 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: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -557.888384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.888384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.319452 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -161.181 Base-Backbone interact. energy: -0.002 local terms energy: -134.446155 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -49.261 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: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -624.552442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.552442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.644931 (E_RNA) where: Base-Base interactions energy: -453.085 where: short stacking energy: -177.610 Base-Backbone interact. energy: -0.002 local terms energy: -171.558437 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -51.191 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: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -604.165811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.165811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.336708 (E_RNA) where: Base-Base interactions energy: -445.251 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.001 local terms energy: -159.084081 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -49.362 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: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -595.548443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.548443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.618143 (E_RNA) where: Base-Base interactions energy: -444.800 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.002 local terms energy: -150.816007 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.599 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: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -587.242033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.242033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.510686 (E_RNA) where: Base-Base interactions energy: -432.848 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.001 local terms energy: -154.764065 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -588.514859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.514859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.914174 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.006 local terms energy: -154.915196 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -48.217 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: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -567.044621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.044621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.482360 (E_RNA) where: Base-Base interactions energy: -425.568 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.002 local terms energy: -141.912314 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -48.988 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: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -579.469924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.469924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.776333 (E_RNA) where: Base-Base interactions energy: -426.950 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.003 local terms energy: -152.822911 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -49.731 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: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -567.058006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.058006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.629836 (E_RNA) where: Base-Base interactions energy: -416.489 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.001 local terms energy: -151.140249 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -50.960 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: 225 Temperature: 1.300000 Total energy: -542.400582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.400582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.894810 (E_RNA) where: Base-Base interactions energy: -405.983 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.001 local terms energy: -136.911595 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -46.537 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: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -552.121346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.121346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.442647 (E_RNA) where: Base-Base interactions energy: -405.942 where: short stacking energy: -154.822 Base-Backbone interact. energy: -0.009 local terms energy: -146.491451 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -47.594 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -606.595350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.595350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.939416 (E_RNA) where: Base-Base interactions energy: -443.175 where: short stacking energy: -173.710 Base-Backbone interact. energy: -0.000 local terms energy: -163.764365 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -51.168 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: 226 Temperature: 0.950000 Total energy: -607.003349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.003349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.189902 (E_RNA) where: Base-Base interactions energy: -442.128 where: short stacking energy: -170.527 Base-Backbone interact. energy: -0.006 local terms energy: -165.055908 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -52.484 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: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -601.029482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.029482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.304688 (E_RNA) where: Base-Base interactions energy: -441.669 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.001 local terms energy: -159.634478 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -49.706 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: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -594.030446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.030446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.245637 (E_RNA) where: Base-Base interactions energy: -427.237 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.001 local terms energy: -167.007280 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -52.204 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: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -573.975825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.975825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.287366 (E_RNA) where: Base-Base interactions energy: -417.531 where: short stacking energy: -155.556 Base-Backbone interact. energy: -0.002 local terms energy: -156.754629 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -48.272 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: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -568.202612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.202612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.445528 (E_RNA) where: Base-Base interactions energy: -426.466 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.042 local terms energy: -142.039751 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -568.204650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.204650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.392282 (E_RNA) where: Base-Base interactions energy: -415.014 where: short stacking energy: -158.252 Base-Backbone interact. energy: -0.001 local terms energy: -153.399428 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -572.493348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.493348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.003703 (E_RNA) where: Base-Base interactions energy: -419.266 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.004 local terms energy: -153.732728 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -52.173 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: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -543.114330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.114330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.621692 (E_RNA) where: Base-Base interactions energy: -413.273 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.002 local terms energy: -130.346416 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -11.638 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -49.249 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: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -546.974583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.974583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.334424 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -154.217 Base-Backbone interact. energy: 0.012 local terms energy: -142.598968 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -46.099 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: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -609.293189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.293189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.794968 (E_RNA) where: Base-Base interactions energy: -445.147 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.001 local terms energy: -164.647710 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.939 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: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -603.366789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.366789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.433671 (E_RNA) where: Base-Base interactions energy: -446.091 where: short stacking energy: -174.681 Base-Backbone interact. energy: -0.008 local terms energy: -157.335099 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -48.687 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: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -606.219738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.219738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.372916 (E_RNA) where: Base-Base interactions energy: -443.408 where: short stacking energy: -173.741 Base-Backbone interact. energy: -0.001 local terms energy: -166.066650 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -591.165275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.165275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.352483 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.001 local terms energy: -159.638992 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -46.362 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: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -584.690417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.690417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.776748 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.631 local terms energy: -157.942790 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.813 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: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -574.621750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.621750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.955580 (E_RNA) where: Base-Base interactions energy: -428.643 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.002 local terms energy: -146.515104 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -562.208724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.208724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.385935 (E_RNA) where: Base-Base interactions energy: -416.642 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.003 local terms energy: -145.741392 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -46.899 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: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -554.292857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.292857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.614037 (E_RNA) where: Base-Base interactions energy: -411.570 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.001 local terms energy: -143.042664 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -47.525 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: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -565.658804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.658804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.901621 (E_RNA) where: Base-Base interactions energy: -424.288 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.005 local terms energy: -141.608866 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -49.197 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: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -543.860227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.860227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.523169 (E_RNA) where: Base-Base interactions energy: -412.910 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.469 local terms energy: -131.144773 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -46.272 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: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -618.151234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.151234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.412698 (E_RNA) where: Base-Base interactions energy: -446.125 where: short stacking energy: -173.759 Base-Backbone interact. energy: -0.163 local terms energy: -172.306998 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -53.311 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -602.907553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.907553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.319455 (E_RNA) where: Base-Base interactions energy: -443.949 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.000 local terms energy: -159.370283 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -49.480 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: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -602.051785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.051785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.190827 (E_RNA) where: Base-Base interactions energy: -437.538 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.122 local terms energy: -166.910499 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -593.814348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.814348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.847870 (E_RNA) where: Base-Base interactions energy: -428.909 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.000 local terms energy: -164.939182 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -50.012 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -574.607761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.607761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.923672 (E_RNA) where: Base-Base interactions energy: -420.734 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.015 local terms energy: -154.174384 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -49.120 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: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -584.516423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.516423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.797454 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.001 local terms energy: -154.423413 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -562.165095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.165095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.393274 (E_RNA) where: Base-Base interactions energy: -424.170 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.001 local terms energy: -138.221559 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -46.647 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: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -570.962962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.962962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.197377 (E_RNA) where: Base-Base interactions energy: -424.727 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.002 local terms energy: -146.468774 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -49.314 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: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -567.919741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.919741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.181851 (E_RNA) where: Base-Base interactions energy: -421.152 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.887 local terms energy: -146.142293 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -51.698 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: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -547.908380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.908380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.429672 (E_RNA) where: Base-Base interactions energy: -418.298 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.011 local terms energy: -130.120596 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -47.423 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: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -613.985358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.985358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.292823 (E_RNA) where: Base-Base interactions energy: -454.517 where: short stacking energy: -177.156 Base-Backbone interact. energy: -0.000 local terms energy: -159.775000 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -51.454 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: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -607.263609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.263609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.541017 (E_RNA) where: Base-Base interactions energy: -438.232 where: short stacking energy: -173.903 Base-Backbone interact. energy: -0.001 local terms energy: -169.307891 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -52.020 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -600.278364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.278364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.427332 (E_RNA) where: Base-Base interactions energy: -436.752 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.000 local terms energy: -164.317546 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -587.195168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.195168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.735564 (E_RNA) where: Base-Base interactions energy: -423.515 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.004 local terms energy: -164.216620 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -47.984 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: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -572.240765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.240765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.883937 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.631 local terms energy: -143.879844 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -49.160 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -572.651819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.651819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.078017 (E_RNA) where: Base-Base interactions energy: -424.414 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.080 local terms energy: -148.584484 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.818 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: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -573.157107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.157107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.292756 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.004 local terms energy: -147.010150 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -44.994 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: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -557.660681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.660681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.775829 (E_RNA) where: Base-Base interactions energy: -416.708 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.179 local terms energy: -140.889234 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -48.591 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: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -569.232374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.232374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.301916 (E_RNA) where: Base-Base interactions energy: -414.547 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.001 local terms energy: -154.753427 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -49.850 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: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -550.001072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.001072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.442504 (E_RNA) where: Base-Base interactions energy: -404.608 where: short stacking energy: -146.729 Base-Backbone interact. energy: -0.280 local terms energy: -145.554576 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -47.905 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: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -608.398449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.398449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.618864 (E_RNA) where: Base-Base interactions energy: -444.173 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.000 local terms energy: -164.445841 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -52.092 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: 230 Temperature: 0.950000 Total energy: -616.987086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.987086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.208303 (E_RNA) where: Base-Base interactions energy: -445.947 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.000 local terms energy: -171.261039 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -48.278 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: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -581.802120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.802120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.416426 (E_RNA) where: Base-Base interactions energy: -427.465 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.002 local terms energy: -154.949506 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -47.971 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: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -595.195021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.195021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.695794 (E_RNA) where: Base-Base interactions energy: -439.875 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.009 local terms energy: -155.811828 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.884 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: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -572.499167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.499167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.109217 (E_RNA) where: Base-Base interactions energy: -428.057 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.291 local terms energy: -144.761156 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -47.407 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -563.520813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.520813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.575691 (E_RNA) where: Base-Base interactions energy: -418.998 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.177 local terms energy: -144.676749 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -559.489193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.489193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.724263 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.248 local terms energy: -142.972634 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -48.006 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: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -545.828363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.828363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.550508 (E_RNA) where: Base-Base interactions energy: -399.817 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.002 local terms energy: -147.901598 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -542.722410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.722410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.194257 (E_RNA) where: Base-Base interactions energy: -418.160 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.633 local terms energy: -124.401568 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -45.531 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: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -531.853710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.853710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.305595 (E_RNA) where: Base-Base interactions energy: -398.774 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.140 local terms energy: -133.391390 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -46.120 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: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -617.630487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.630487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.881216 (E_RNA) where: Base-Base interactions energy: -450.792 where: short stacking energy: -177.827 Base-Backbone interact. energy: -0.002 local terms energy: -167.086740 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -51.066 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: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -604.583674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.583674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.927929 (E_RNA) where: Base-Base interactions energy: -440.025 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.000 local terms energy: -164.902514 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -48.697 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: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -592.272287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.272287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.402518 (E_RNA) where: Base-Base interactions energy: -436.117 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.006 local terms energy: -156.279220 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -48.069 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: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -592.514405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.514405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.836081 (E_RNA) where: Base-Base interactions energy: -438.189 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.001 local terms energy: -154.770182 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -576.482685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.482685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.783190 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.001 local terms energy: -152.553259 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -48.793 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: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -570.810760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.810760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.031899 (E_RNA) where: Base-Base interactions energy: -421.239 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.003 local terms energy: -149.789882 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -47.928 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: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -549.386753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.386753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.659419 (E_RNA) where: Base-Base interactions energy: -415.123 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.007 local terms energy: -134.919827 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -551.835459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.835459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.066485 (E_RNA) where: Base-Base interactions energy: -412.082 where: short stacking energy: -160.639 Base-Backbone interact. energy: 0.669 local terms energy: -140.653767 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -48.746 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: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -562.687286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.687286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.933854 (E_RNA) where: Base-Base interactions energy: -410.991 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.165 local terms energy: -151.777374 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -48.945 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -560.152016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.152016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.699086 (E_RNA) where: Base-Base interactions energy: -416.877 where: short stacking energy: -165.070 Base-Backbone interact. energy: 2.276 local terms energy: -146.097554 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -48.472 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: 232 Temperature: 0.900000 Total energy: -600.348116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.348116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.574351 (E_RNA) where: Base-Base interactions energy: -443.630 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.005 local terms energy: -156.939445 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -51.327 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: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -605.895839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.895839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.037243 (E_RNA) where: Base-Base interactions energy: -445.477 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.001 local terms energy: -160.559612 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -51.650 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: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -593.553274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.553274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.624735 (E_RNA) where: Base-Base interactions energy: -431.345 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.014 local terms energy: -162.276197 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -583.227685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.227685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.483197 (E_RNA) where: Base-Base interactions energy: -436.617 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.009 local terms energy: -146.857317 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -50.171 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: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -575.414855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.414855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.516233 (E_RNA) where: Base-Base interactions energy: -429.941 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.001 local terms energy: -145.573562 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -45.218 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: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -567.238505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.238505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.737621 (E_RNA) where: Base-Base interactions energy: -420.555 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.002 local terms energy: -147.180390 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -50.032 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: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -570.532671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.532671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.006520 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.002 local terms energy: -146.690888 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -51.627 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: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -555.649716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.649716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.861777 (E_RNA) where: Base-Base interactions energy: -417.882 where: short stacking energy: -159.241 Base-Backbone interact. energy: 1.222 local terms energy: -139.202236 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -48.518 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: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -559.827864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.827864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.975658 (E_RNA) where: Base-Base interactions energy: -411.302 where: short stacking energy: -152.850 Base-Backbone interact. energy: 0.307 local terms energy: -148.981001 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -48.700 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: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -548.961273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.961273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.390118 (E_RNA) where: Base-Base interactions energy: -416.472 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.578 local terms energy: -132.340096 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -48.501 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: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -615.260758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.260758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.288800 (E_RNA) where: Base-Base interactions energy: -455.627 where: short stacking energy: -174.427 Base-Backbone interact. energy: -0.002 local terms energy: -159.660300 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -49.892 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: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -601.793324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.793324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.063468 (E_RNA) where: Base-Base interactions energy: -449.390 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.002 local terms energy: -152.671482 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -50.436 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: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -598.246331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.246331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.405416 (E_RNA) where: Base-Base interactions energy: -439.663 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.004 local terms energy: -158.738575 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -50.529 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: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -591.935286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.935286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.961027 (E_RNA) where: Base-Base interactions energy: -432.491 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.004 local terms energy: -160.374253 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -580.990033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.990033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.394085 (E_RNA) where: Base-Base interactions energy: -427.196 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.002 local terms energy: -154.196254 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -49.701 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: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -570.229060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.229060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.471819 (E_RNA) where: Base-Base interactions energy: -428.149 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.283 local terms energy: -142.038947 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -49.823 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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -572.763693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.763693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.932826 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.159 local terms energy: -151.368992 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -49.356 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -574.051171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.051171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.283835 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.001 local terms energy: -153.890514 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -551.254891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.254891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.188493 (E_RNA) where: Base-Base interactions energy: -405.639 where: short stacking energy: -155.420 Base-Backbone interact. energy: -0.176 local terms energy: -146.373813 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -47.368 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: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -553.142721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.142721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.224666 (E_RNA) where: Base-Base interactions energy: -413.073 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.002 local terms energy: -140.149675 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -47.803 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: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -611.835545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.835545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.039957 (E_RNA) where: Base-Base interactions energy: -441.710 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.001 local terms energy: -170.329492 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -49.167 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: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -599.295601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.295601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.811724 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.003 local terms energy: -166.768264 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -50.380 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: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -594.488482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.488482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.824604 (E_RNA) where: Base-Base interactions energy: -441.188 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.001 local terms energy: -153.856947 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -591.680151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.680151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.904730 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.004 local terms energy: -159.322189 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -49.466 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: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -576.114088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.114088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.467635 (E_RNA) where: Base-Base interactions energy: -421.267 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.007 local terms energy: -155.193813 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -48.198 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: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -561.878833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.878833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.249534 (E_RNA) where: Base-Base interactions energy: -414.246 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.002 local terms energy: -148.002364 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -46.099 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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -571.759974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.759974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.972214 (E_RNA) where: Base-Base interactions energy: -426.517 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.005 local terms energy: -145.450260 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.436 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: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -558.526741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.526741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.009278 (E_RNA) where: Base-Base interactions energy: -418.697 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.006 local terms energy: -140.306053 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -45.178 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: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -541.948235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.948235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.301269 (E_RNA) where: Base-Base interactions energy: -398.393 where: short stacking energy: -143.995 Base-Backbone interact. energy: -0.331 local terms energy: -143.577375 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -48.788 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: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -554.617161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.617161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.813915 (E_RNA) where: Base-Base interactions energy: -421.314 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.290 local terms energy: -133.209528 where: bonds (distance) C4'-P energy: -9.932 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -49.731 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: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -614.476596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.476596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.912524 (E_RNA) where: Base-Base interactions energy: -441.984 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.000 local terms energy: -172.927684 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -52.015 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -595.669642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.669642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.917570 (E_RNA) where: Base-Base interactions energy: -424.251 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.000 local terms energy: -171.665887 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -50.337 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: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -593.985297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.985297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.305949 (E_RNA) where: Base-Base interactions energy: -430.305 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.125 local terms energy: -163.875640 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -50.765 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: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -586.295170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.295170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.387274 (E_RNA) where: Base-Base interactions energy: -432.388 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.001 local terms energy: -153.998394 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -50.167 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: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -578.322219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.322219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.847496 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -156.010 Base-Backbone interact. energy: -0.004 local terms energy: -154.465863 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.979 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: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -571.140452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.140452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.477021 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.126 local terms energy: -142.991380 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -48.694 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: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -565.020807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.020807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.181188 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.001 local terms energy: -137.073789 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -9.923 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -46.649 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: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -560.785947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.053682 (E_RNA) where: Base-Base interactions energy: -426.523 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.001 local terms energy: -134.529874 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -46.000 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: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -532.012201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.012201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.227250 (E_RNA) where: Base-Base interactions energy: -393.546 where: short stacking energy: -140.368 Base-Backbone interact. energy: -0.009 local terms energy: -138.672383 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -43.002 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: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -549.058094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.058094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.301801 (E_RNA) where: Base-Base interactions energy: -407.797 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.000 local terms energy: -141.503915 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -46.034 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: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -613.248909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.248909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.677063 (E_RNA) where: Base-Base interactions energy: -442.043 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.042 local terms energy: -171.591744 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -53.138 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: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -600.444450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.444450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.789495 (E_RNA) where: Base-Base interactions energy: -445.513 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.001 local terms energy: -155.275979 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -49.256 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: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -594.333136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.333136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.601596 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.001 local terms energy: -163.168437 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -48.979 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: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -604.591470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.591470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.610920 (E_RNA) where: Base-Base interactions energy: -440.045 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.008 local terms energy: -164.557906 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -52.095 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: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -571.942119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.942119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.345721 (E_RNA) where: Base-Base interactions energy: -435.218 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.004 local terms energy: -137.123647 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -49.601 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: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -575.616324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.616324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.728540 (E_RNA) where: Base-Base interactions energy: -424.723 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.010 local terms energy: -150.995471 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -48.611 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: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -561.772471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.772471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.996589 (E_RNA) where: Base-Base interactions energy: -415.610 where: short stacking energy: -154.570 Base-Backbone interact. energy: -0.182 local terms energy: -146.204383 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -46.729 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: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -566.480273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.480273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.891035 (E_RNA) where: Base-Base interactions energy: -416.759 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.038 local terms energy: -150.116561 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -554.495421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.495421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.860646 (E_RNA) where: Base-Base interactions energy: -412.421 where: short stacking energy: -158.487 Base-Backbone interact. energy: -0.005 local terms energy: -142.434187 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -48.935 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -542.503881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.503881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.191115 (E_RNA) where: Base-Base interactions energy: -398.315 where: short stacking energy: -150.081 Base-Backbone interact. energy: -0.003 local terms energy: -144.872799 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -609.881228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.881228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.192736 (E_RNA) where: Base-Base interactions energy: -455.724 where: short stacking energy: -177.334 Base-Backbone interact. energy: -0.001 local terms energy: -154.468238 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -48.987 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: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -603.374466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.374466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.616844 (E_RNA) where: Base-Base interactions energy: -445.112 where: short stacking energy: -174.142 Base-Backbone interact. energy: -0.002 local terms energy: -158.783659 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -598.942718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.942718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.083116 (E_RNA) where: Base-Base interactions energy: -437.675 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.002 local terms energy: -162.439794 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -595.116550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.116550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.520492 (E_RNA) where: Base-Base interactions energy: -434.870 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.046 local terms energy: -160.604284 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -52.016 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: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -582.867391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.867391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.995640 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.001 local terms energy: -145.717043 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -574.802489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.802489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.303750 (E_RNA) where: Base-Base interactions energy: -426.638 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.002 local terms energy: -148.662957 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -48.125 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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -571.749192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.749192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038775 (E_RNA) where: Base-Base interactions energy: -424.817 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.001 local terms energy: -147.221303 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -50.376 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: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -571.977189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.977189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.362878 (E_RNA) where: Base-Base interactions energy: -428.080 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.285 local terms energy: -143.997536 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -50.112 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: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -548.867743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.867743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.643196 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.002 local terms energy: -133.939354 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -44.769 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -546.718655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.718655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.035845 (E_RNA) where: Base-Base interactions energy: -410.961 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.021 local terms energy: -136.053932 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -48.039 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: 238 Temperature: 0.900000 Total energy: -610.024783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.024783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.124200 (E_RNA) where: Base-Base interactions energy: -452.687 where: short stacking energy: -175.673 Base-Backbone interact. energy: -0.198 local terms energy: -157.238598 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -50.122 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: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -600.428738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.428738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.666411 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.001 local terms energy: -162.947466 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -48.477 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: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -597.475209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.475209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.672352 (E_RNA) where: Base-Base interactions energy: -434.250 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.001 local terms energy: -163.506048 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -591.170808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.170808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.402628 (E_RNA) where: Base-Base interactions energy: -431.233 where: short stacking energy: -164.871 Base-Backbone interact. energy: 0.281 local terms energy: -160.450688 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -51.183 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: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -569.612332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.612332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.166958 (E_RNA) where: Base-Base interactions energy: -414.615 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.002 local terms energy: -155.550287 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -48.842 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: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -562.024730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.024730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.243987 (E_RNA) where: Base-Base interactions energy: -423.744 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.005 local terms energy: -138.494740 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.113 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: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -576.909343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.909343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.442265 (E_RNA) where: Base-Base interactions energy: -423.996 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.002 local terms energy: -153.444093 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.303 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: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -562.820831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.820831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.122392 (E_RNA) where: Base-Base interactions energy: -417.815 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.122 local terms energy: -145.185285 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -51.109 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: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -554.415345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.415345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.848076 (E_RNA) where: Base-Base interactions energy: -421.373 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.006 local terms energy: -133.469557 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -6.093 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -49.856 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: 238 Temperature: 1.350000 Total energy: -536.402431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.402431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.516597 (E_RNA) where: Base-Base interactions energy: -394.682 where: short stacking energy: -150.517 Base-Backbone interact. energy: -0.027 local terms energy: -141.807552 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -50.984 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: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -612.491760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.491760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.784070 (E_RNA) where: Base-Base interactions energy: -443.491 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.001 local terms energy: -169.412353 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -609.870347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.870347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.165705 (E_RNA) where: Base-Base interactions energy: -442.962 where: short stacking energy: -177.004 Base-Backbone interact. energy: -0.001 local terms energy: -167.202941 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.819 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: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -592.278437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.278437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.587635 (E_RNA) where: Base-Base interactions energy: -424.714 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.000 local terms energy: -167.873021 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -48.315 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: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -597.496101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.496101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.850064 (E_RNA) where: Base-Base interactions energy: -430.065 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.004 local terms energy: -167.781006 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -51.671 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: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -583.752082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.752082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.996573 (E_RNA) where: Base-Base interactions energy: -441.669 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.002 local terms energy: -142.325632 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.267 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: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -566.451523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.451523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.703962 (E_RNA) where: Base-Base interactions energy: -415.456 where: short stacking energy: -155.065 Base-Backbone interact. energy: 0.475 local terms energy: -151.722674 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -47.364 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: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -569.719572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.719572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.868959 (E_RNA) where: Base-Base interactions energy: -415.079 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.006 local terms energy: -154.784069 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -48.095 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: 239 Temperature: 1.250000 Total energy: -559.579225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.579225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.942351 (E_RNA) where: Base-Base interactions energy: -418.654 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.009 local terms energy: -141.279186 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -46.692 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: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -566.993989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.993989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.514798 (E_RNA) where: Base-Base interactions energy: -414.028 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.001 local terms energy: -153.485369 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -49.702 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: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -542.319408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.319408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.730447 (E_RNA) where: Base-Base interactions energy: -408.825 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.001 local terms energy: -133.904729 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -46.281 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: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -612.627705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.627705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.770696 (E_RNA) where: Base-Base interactions energy: -445.117 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.125 local terms energy: -167.528746 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -51.916 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: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -600.515818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.515818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.619626 (E_RNA) where: Base-Base interactions energy: -439.314 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.001 local terms energy: -161.304176 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -50.166 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: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -592.561705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.561705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.719828 (E_RNA) where: Base-Base interactions energy: -436.745 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.000 local terms energy: -155.973967 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -48.339 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: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -594.064899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.064899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.257325 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.007 local terms energy: -155.594532 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -50.153 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: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -581.347839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.347839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.703638 (E_RNA) where: Base-Base interactions energy: -432.815 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.002 local terms energy: -148.885989 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -47.251 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: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -570.190403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.190403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.311264 (E_RNA) where: Base-Base interactions energy: -421.732 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.002 local terms energy: -148.577347 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -49.460 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: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -586.905637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.905637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.380021 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.001 local terms energy: -159.700416 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -51.763 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: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -569.873594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.873594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.033527 (E_RNA) where: Base-Base interactions energy: -422.631 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.001 local terms energy: -147.401616 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -48.304 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: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -552.171291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.171291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.364114 (E_RNA) where: Base-Base interactions energy: -417.722 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.000 local terms energy: -134.641687 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -45.927 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: 240 Temperature: 1.350000 Total energy: -540.570438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.570438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.803943 (E_RNA) where: Base-Base interactions energy: -406.094 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.275 local terms energy: -134.434822 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -47.585 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: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -612.844097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.844097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.020810 (E_RNA) where: Base-Base interactions energy: -446.938 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.001 local terms energy: -166.864443 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -610.863696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.863696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.258710 (E_RNA) where: Base-Base interactions energy: -449.064 where: short stacking energy: -176.167 Base-Backbone interact. energy: -0.002 local terms energy: -162.192593 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -51.505 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: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -596.998804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.998804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.239081 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.173 local terms energy: -169.516257 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -49.488 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: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -590.109276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.109276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.377687 (E_RNA) where: Base-Base interactions energy: -433.939 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.001 local terms energy: -156.437380 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.583 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: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -587.551679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.551679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.829727 (E_RNA) where: Base-Base interactions energy: -427.724 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.241 local terms energy: -159.864891 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.163 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: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -587.188889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.188889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.497468 (E_RNA) where: Base-Base interactions energy: -424.468 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.297 local terms energy: -162.732574 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.714 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: 241 Temperature: 1.200000 Total energy: -576.862812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.862812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.135425 (E_RNA) where: Base-Base interactions energy: -420.233 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.719 local terms energy: -156.183556 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -48.892 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: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -572.082014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.082014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.604194 (E_RNA) where: Base-Base interactions energy: -422.607 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.006 local terms energy: -149.990595 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -49.806 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -562.808432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.808432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.990234 (E_RNA) where: Base-Base interactions energy: -422.323 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.241 local terms energy: -140.426353 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -49.276 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: 241 Temperature: 1.350000 Total energy: -543.620841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.620841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.973822 (E_RNA) where: Base-Base interactions energy: -403.275 where: short stacking energy: -153.509 Base-Backbone interact. energy: -0.004 local terms energy: -140.694668 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -45.455 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: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -611.268156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.268156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.434577 (E_RNA) where: Base-Base interactions energy: -449.664 where: short stacking energy: -175.166 Base-Backbone interact. energy: -0.002 local terms energy: -162.297694 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -602.532275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.532275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.697861 (E_RNA) where: Base-Base interactions energy: -444.660 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.005 local terms energy: -159.566018 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -592.688765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.688765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.895152 (E_RNA) where: Base-Base interactions energy: -436.862 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.001 local terms energy: -156.032239 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -50.401 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: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -593.213219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.213219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.481448 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.001 local terms energy: -154.519667 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -50.731 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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -582.781051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.781051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.991878 (E_RNA) where: Base-Base interactions energy: -432.273 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.276 local terms energy: -150.443316 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.156 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: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -568.541029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.541029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.700040 (E_RNA) where: Base-Base interactions energy: -422.912 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.002 local terms energy: -145.961765 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -563.322022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.322022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.015690 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.002 local terms energy: -145.257521 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -49.370 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: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -558.127908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.127908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.157862 (E_RNA) where: Base-Base interactions energy: -411.981 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.006 local terms energy: -147.915496 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -545.748057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.748057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.756997 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.001 local terms energy: -139.809560 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -46.968 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -558.392761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.392761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.720812 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.017 local terms energy: -144.144974 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -47.809 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: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -605.931211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.931211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.210351 (E_RNA) where: Base-Base interactions energy: -450.876 where: short stacking energy: -174.274 Base-Backbone interact. energy: -0.001 local terms energy: -155.333205 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.157 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: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -608.240109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.240109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.385969 (E_RNA) where: Base-Base interactions energy: -448.554 where: short stacking energy: -174.591 Base-Backbone interact. energy: -0.001 local terms energy: -160.181583 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -595.568591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.568591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.916799 (E_RNA) where: Base-Base interactions energy: -426.673 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.122 local terms energy: -169.121026 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -51.288 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: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -592.377429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.377429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.533816 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.001 local terms energy: -163.655439 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -50.766 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: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -581.751847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.751847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.030616 (E_RNA) where: Base-Base interactions energy: -421.517 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.001 local terms energy: -160.512858 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -48.354 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: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -571.143879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.143879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.542887 (E_RNA) where: Base-Base interactions energy: -424.744 where: short stacking energy: -157.564 Base-Backbone interact. energy: 0.064 local terms energy: -146.862900 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -48.347 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: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -556.574539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.574539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.613803 (E_RNA) where: Base-Base interactions energy: -412.762 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.003 local terms energy: -143.848579 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -47.684 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: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -566.209988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.209988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.695414 (E_RNA) where: Base-Base interactions energy: -417.135 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.022 local terms energy: -150.265235 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -553.010909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.010909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.385441 (E_RNA) where: Base-Base interactions energy: -402.344 where: short stacking energy: -149.742 Base-Backbone interact. energy: -0.002 local terms energy: -151.039575 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -47.533 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: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -550.400606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.400606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.753031 (E_RNA) where: Base-Base interactions energy: -409.136 where: short stacking energy: -158.089 Base-Backbone interact. energy: -0.156 local terms energy: -141.460493 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -46.041 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: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -611.334897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.334897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.396248 (E_RNA) where: Base-Base interactions energy: -443.340 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.001 local terms energy: -168.921308 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -608.651675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.651675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.709188 (E_RNA) where: Base-Base interactions energy: -440.517 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.000 local terms energy: -168.191737 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -50.230 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: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -594.534821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.534821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.771288 (E_RNA) where: Base-Base interactions energy: -435.627 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.001 local terms energy: -159.144023 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -46.907 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: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -591.381900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.381900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.543721 (E_RNA) where: Base-Base interactions energy: -442.470 where: short stacking energy: -171.536 Base-Backbone interact. energy: -0.002 local terms energy: -149.071845 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -49.335 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: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -584.473363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.473363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.832597 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.004 local terms energy: -162.094081 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -49.184 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: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -571.600704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.600704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.156116 (E_RNA) where: Base-Base interactions energy: -415.881 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.178 local terms energy: -156.096957 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -50.415 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: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -572.070374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.070374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.353059 (E_RNA) where: Base-Base interactions energy: -418.037 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.001 local terms energy: -154.314472 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -49.500 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: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -554.121529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.121529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.718485 (E_RNA) where: Base-Base interactions energy: -413.886 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.001 local terms energy: -140.830754 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -47.670 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: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -559.930830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.930830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.179000 (E_RNA) where: Base-Base interactions energy: -418.027 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.001 local terms energy: -142.151293 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -48.956 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: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -556.399892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.399892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.810718 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.001 local terms energy: -133.901918 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -49.131 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: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -611.432650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.432650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.622685 (E_RNA) where: Base-Base interactions energy: -444.066 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.001 local terms energy: -167.555958 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -53.171 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: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -601.489713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.489713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.858261 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.020 local terms energy: -161.538710 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -51.305 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: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -595.992685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.992685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.100848 (E_RNA) where: Base-Base interactions energy: -433.329 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.016 local terms energy: -162.756356 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -48.498 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: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -590.554149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.554149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.948213 (E_RNA) where: Base-Base interactions energy: -434.816 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.001 local terms energy: -156.130874 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -47.674 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: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -578.321987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.321987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.461822 (E_RNA) where: Base-Base interactions energy: -421.070 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.001 local terms energy: -157.390790 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -48.701 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: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -577.011245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.011245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.292240 (E_RNA) where: Base-Base interactions energy: -428.715 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.001 local terms energy: -148.699617 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -569.595029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.595029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.326900 (E_RNA) where: Base-Base interactions energy: -418.775 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.001 local terms energy: -151.926085 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -562.626463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.626463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969947 (E_RNA) where: Base-Base interactions energy: -414.434 where: short stacking energy: -161.430 Base-Backbone interact. energy: 0.159 local terms energy: -149.059084 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -560.266348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.266348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.495917 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -148.110 Base-Backbone interact. energy: 2.917 local terms energy: -152.908537 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -545.427565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.427565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.597297 (E_RNA) where: Base-Base interactions energy: -403.031 where: short stacking energy: -150.214 Base-Backbone interact. energy: -0.004 local terms energy: -142.563053 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -47.932 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: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -610.228291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.228291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.232545 (E_RNA) where: Base-Base interactions energy: -446.062 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.001 local terms energy: -164.169314 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -51.599 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: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -604.529881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.529881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.863061 (E_RNA) where: Base-Base interactions energy: -443.696 where: short stacking energy: -174.082 Base-Backbone interact. energy: -0.001 local terms energy: -161.166029 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -49.749 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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -595.936236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.936236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.664874 (E_RNA) where: Base-Base interactions energy: -440.898 where: short stacking energy: -171.665 Base-Backbone interact. energy: -0.001 local terms energy: -155.766102 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -51.357 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: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -584.347397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.347397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.689070 (E_RNA) where: Base-Base interactions energy: -425.459 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.000 local terms energy: -159.229882 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -47.860 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: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -585.673201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.673201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.828945 (E_RNA) where: Base-Base interactions energy: -437.620 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.002 local terms energy: -148.662796 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -577.907688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.907688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.291374 (E_RNA) where: Base-Base interactions energy: -421.831 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.001 local terms energy: -156.458591 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -48.012 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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -573.388347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.388347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.031700 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.248 local terms energy: -147.359525 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -48.355 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: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -550.015674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.015674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.478063 (E_RNA) where: Base-Base interactions energy: -403.873 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.001 local terms energy: -146.603759 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.468 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: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -534.495407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.495407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.931501 (E_RNA) where: Base-Base interactions energy: -401.947 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.722 local terms energy: -132.262946 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -47.193 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -546.082912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.082912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.310621 (E_RNA) where: Base-Base interactions energy: -400.876 where: short stacking energy: -148.299 Base-Backbone interact. energy: -0.162 local terms energy: -147.471459 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -607.681633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.681633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.887203 (E_RNA) where: Base-Base interactions energy: -441.044 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.001 local terms energy: -166.841926 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -51.008 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: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -601.725160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.725160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.896271 (E_RNA) where: Base-Base interactions energy: -436.617 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.041 local terms energy: -165.237684 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -50.200 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: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -600.615945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.615945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.812891 (E_RNA) where: Base-Base interactions energy: -436.037 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.006 local terms energy: -164.769983 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -50.592 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: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -591.193274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.193274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.496998 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.130 local terms energy: -161.496661 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -581.860386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.860386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.240855 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.005 local terms energy: -154.256706 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -49.076 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: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -584.559382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.559382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.016264 (E_RNA) where: Base-Base interactions energy: -426.550 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.003 local terms energy: -158.463320 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -48.844 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: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -572.755779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.755779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.044898 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -156.746 Base-Backbone interact. energy: -0.001 local terms energy: -153.243453 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -50.241 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: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -569.123148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.123148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.816911 (E_RNA) where: Base-Base interactions energy: -414.184 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.480 local terms energy: -155.153338 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -50.490 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: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -558.363961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.363961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.670552 (E_RNA) where: Base-Base interactions energy: -419.583 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.003 local terms energy: -140.097807 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -535.590964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.590964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.448793 (E_RNA) where: Base-Base interactions energy: -396.056 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.056 local terms energy: -140.336095 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -48.746 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: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -611.040480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.040480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.274730 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -172.695 Base-Backbone interact. energy: -0.295 local terms energy: -169.687294 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -599.610458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.610458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.754259 (E_RNA) where: Base-Base interactions energy: -444.800 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.000 local terms energy: -154.954246 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -48.306 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: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -590.473089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.473089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.826984 (E_RNA) where: Base-Base interactions energy: -432.703 where: short stacking energy: -170.680 Base-Backbone interact. energy: -0.002 local terms energy: -158.424458 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -596.731797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.731797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.908665 (E_RNA) where: Base-Base interactions energy: -437.439 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.001 local terms energy: -159.467807 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -51.170 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: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -593.332338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.332338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471408 (E_RNA) where: Base-Base interactions energy: -437.892 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.001 local terms energy: -155.578520 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -46.622 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: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -581.906121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.248581 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.240 local terms energy: -162.099604 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -50.260 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: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -569.451141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.451141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.622767 (E_RNA) where: Base-Base interactions energy: -420.370 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.245 local terms energy: -149.007601 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -51.590 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: 248 Temperature: 1.250000 Total energy: -545.702278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.702278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.726641 (E_RNA) where: Base-Base interactions energy: -403.999 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.582 local terms energy: -142.146036 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -43.782 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: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -532.307447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.307447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.324323 (E_RNA) where: Base-Base interactions energy: -399.247 where: short stacking energy: -150.952 Base-Backbone interact. energy: -0.197 local terms energy: -133.880184 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -548.211005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.211005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.680091 (E_RNA) where: Base-Base interactions energy: -407.334 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.001 local terms energy: -141.398144 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -608.905713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.905713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.019880 (E_RNA) where: Base-Base interactions energy: -441.539 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.295 local terms energy: -167.664083 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -599.943006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.943006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.007842 (E_RNA) where: Base-Base interactions energy: -443.655 where: short stacking energy: -174.747 Base-Backbone interact. energy: -0.007 local terms energy: -156.345546 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -48.738 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: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -596.380804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.380804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.616985 (E_RNA) where: Base-Base interactions energy: -439.324 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.005 local terms energy: -157.288497 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -49.820 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: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -587.771640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.771640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.314561 (E_RNA) where: Base-Base interactions energy: -435.639 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.001 local terms energy: -153.125698 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -589.854907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.854907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.995130 (E_RNA) where: Base-Base interactions energy: -434.635 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.001 local terms energy: -155.359604 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -51.039 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: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -587.605835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.605835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.754271 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.289 local terms energy: -158.728277 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -52.639 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: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -570.327716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.327716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.494381 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.001 local terms energy: -134.742059 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -47.686 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: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -564.279948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.279948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.718887 (E_RNA) where: Base-Base interactions energy: -412.915 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.008 local terms energy: -151.796337 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.999 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: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -550.432249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.432249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.766370 (E_RNA) where: Base-Base interactions energy: -413.930 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.162 local terms energy: -136.673638 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -44.684 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: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -544.597172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.597172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.817622 (E_RNA) where: Base-Base interactions energy: -413.074 where: short stacking energy: -156.991 Base-Backbone interact. energy: -0.006 local terms energy: -131.738257 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -47.784 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: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -596.368453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.368453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.406864 (E_RNA) where: Base-Base interactions energy: -445.978 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.009 local terms energy: -150.420179 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -47.833 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: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -605.213124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.213124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.299300 (E_RNA) where: Base-Base interactions energy: -440.841 where: short stacking energy: -172.952 Base-Backbone interact. energy: -0.001 local terms energy: -164.465723 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -597.777961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.777961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.992987 (E_RNA) where: Base-Base interactions energy: -428.345 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.011 local terms energy: -169.770140 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -594.746966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.746966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.179057 (E_RNA) where: Base-Base interactions energy: -437.012 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.168 local terms energy: -158.608922 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -588.253062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.253062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.711885 (E_RNA) where: Base-Base interactions energy: -432.000 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.001 local terms energy: -156.710413 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.919 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: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -582.163790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.163790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.687640 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.578 local terms energy: -151.448636 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -48.850 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: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -558.515157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.515157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.920988 (E_RNA) where: Base-Base interactions energy: -410.381 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.168 local terms energy: -148.372412 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -49.238 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: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -569.666947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.666947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.929407 (E_RNA) where: Base-Base interactions energy: -408.482 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.001 local terms energy: -161.446510 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.499 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: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -544.597749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.597749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.013852 (E_RNA) where: Base-Base interactions energy: -404.277 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.001 local terms energy: -140.735691 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -45.625 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: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -553.721257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.721257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.065320 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.158 local terms energy: -137.576734 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -45.444 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: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -603.148313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.148313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.252758 (E_RNA) where: Base-Base interactions energy: -448.747 where: short stacking energy: -172.296 Base-Backbone interact. energy: -0.001 local terms energy: -154.505300 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -50.139 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: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -604.622131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.622131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.734261 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.000 local terms energy: -165.480975 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -50.616 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: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -595.595286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.595286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.628231 (E_RNA) where: Base-Base interactions energy: -432.694 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.283 local terms energy: -163.790258 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -596.790271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.790271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.036936 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.005 local terms energy: -166.576693 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -50.936 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: 251 Temperature: 1.100000 Total energy: -582.868586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.868586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.141119 (E_RNA) where: Base-Base interactions energy: -429.092 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.314 local terms energy: -157.208888 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -568.917271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.917271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.227087 (E_RNA) where: Base-Base interactions energy: -414.828 where: short stacking energy: -151.332 Base-Backbone interact. energy: 0.184 local terms energy: -154.583441 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -48.376 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: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -559.801451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.801451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.313104 (E_RNA) where: Base-Base interactions energy: -404.500 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.001 local terms energy: -155.812153 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -49.680 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: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -562.169887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.169887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.363114 (E_RNA) where: Base-Base interactions energy: -415.807 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.002 local terms energy: -148.331495 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -557.434710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.434710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.914621 (E_RNA) where: Base-Base interactions energy: -413.923 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.005 local terms energy: -143.986344 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -50.312 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: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -544.037911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.037911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.426914 (E_RNA) where: Base-Base interactions energy: -411.254 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.021 local terms energy: -133.151617 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -47.550 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: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -613.817731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.817731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.537938 (E_RNA) where: Base-Base interactions energy: -448.328 where: short stacking energy: -175.451 Base-Backbone interact. energy: -0.001 local terms energy: -166.812854 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -596.567195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.567195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.889812 (E_RNA) where: Base-Base interactions energy: -442.152 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.003 local terms energy: -155.701844 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -599.365709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.365709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.489849 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.003 local terms energy: -161.677463 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -51.917 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: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -598.117857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.117857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.397610 (E_RNA) where: Base-Base interactions energy: -431.156 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.000 local terms energy: -167.241391 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -47.998 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: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -587.798853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.798853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.900316 (E_RNA) where: Base-Base interactions energy: -429.045 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.001 local terms energy: -158.854017 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -51.541 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: 252 Temperature: 1.150000 Total energy: -581.515415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.515415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.288593 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.123 local terms energy: -154.522983 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -567.592087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.592087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.718727 (E_RNA) where: Base-Base interactions energy: -422.127 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.028 local terms energy: -145.563844 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -47.908 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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -559.268239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.268239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.478896 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.064 local terms energy: -142.808122 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -48.883 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: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -564.778382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.778382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.637756 (E_RNA) where: Base-Base interactions energy: -416.791 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.003 local terms energy: -148.843783 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.662 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: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -546.328618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.328618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.836690 (E_RNA) where: Base-Base interactions energy: -408.367 where: short stacking energy: -151.072 Base-Backbone interact. energy: 0.492 local terms energy: -138.961994 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -48.593 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: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -608.279443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.279443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.382818 (E_RNA) where: Base-Base interactions energy: -444.998 where: short stacking energy: -174.453 Base-Backbone interact. energy: -0.001 local terms energy: -163.384113 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -48.973 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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -605.691515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.691515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.807537 (E_RNA) where: Base-Base interactions energy: -442.794 where: short stacking energy: -171.791 Base-Backbone interact. energy: -0.001 local terms energy: -163.012631 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -52.274 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: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -591.902238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.902238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.054854 (E_RNA) where: Base-Base interactions energy: -436.174 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.001 local terms energy: -155.879943 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -50.807 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: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -600.997489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.997489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.135525 (E_RNA) where: Base-Base interactions energy: -442.031 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.000 local terms energy: -159.104161 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -51.065 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: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -586.380339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.380339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.690582 (E_RNA) where: Base-Base interactions energy: -433.068 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.640 local terms energy: -152.981894 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -48.337 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: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -573.918547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.918547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.198666 (E_RNA) where: Base-Base interactions energy: -422.338 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.001 local terms energy: -151.860018 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -50.055 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: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -573.994626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.994626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.343825 (E_RNA) where: Base-Base interactions energy: -416.786 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.000 local terms energy: -158.664845 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -568.925887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.925887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.238067 (E_RNA) where: Base-Base interactions energy: -428.277 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.002 local terms energy: -140.959096 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -47.133 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: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -551.055326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.055326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.314883 (E_RNA) where: Base-Base interactions energy: -401.203 where: short stacking energy: -157.174 Base-Backbone interact. energy: -0.162 local terms energy: -149.949697 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.432 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: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -552.645056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.645056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.802083 (E_RNA) where: Base-Base interactions energy: -411.270 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.604 local terms energy: -140.927337 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -50.665 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: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -618.348295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.348295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.694195 (E_RNA) where: Base-Base interactions energy: -449.020 where: short stacking energy: -173.398 Base-Backbone interact. energy: -0.001 local terms energy: -169.673029 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -49.469 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: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -605.788226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.788226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.030611 (E_RNA) where: Base-Base interactions energy: -441.030 where: short stacking energy: -172.369 Base-Backbone interact. energy: -0.003 local terms energy: -164.997261 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -49.816 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: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -597.908347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.908347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.344545 (E_RNA) where: Base-Base interactions energy: -438.877 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.041 local terms energy: -159.426827 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -51.957 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: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -586.988285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.988285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.114355 (E_RNA) where: Base-Base interactions energy: -434.390 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.031 local terms energy: -152.693217 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -47.619 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: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -581.045911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.045911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.514345 (E_RNA) where: Base-Base interactions energy: -423.255 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.000 local terms energy: -158.258704 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.276 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: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -574.795042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.795042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.164259 (E_RNA) where: Base-Base interactions energy: -425.189 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.004 local terms energy: -149.970962 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -47.149 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: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -563.788059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.788059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.999513 (E_RNA) where: Base-Base interactions energy: -430.154 where: short stacking energy: -163.794 Base-Backbone interact. energy: 0.507 local terms energy: -136.133640 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -564.039058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.039058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.631759 (E_RNA) where: Base-Base interactions energy: -417.196 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.242 local terms energy: -147.193626 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.334 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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -542.083536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.083536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.425524 (E_RNA) where: Base-Base interactions energy: -403.482 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.022 local terms energy: -138.922061 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -48.683 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: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -543.133315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.133315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.545344 (E_RNA) where: Base-Base interactions energy: -402.651 where: short stacking energy: -156.437 Base-Backbone interact. energy: -0.159 local terms energy: -140.735890 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -47.160 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: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -615.153150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.153150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.315426 (E_RNA) where: Base-Base interactions energy: -450.634 where: short stacking energy: -178.877 Base-Backbone interact. energy: -0.001 local terms energy: -164.680713 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -52.587 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: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -603.795690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.795690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.998003 (E_RNA) where: Base-Base interactions energy: -444.822 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.001 local terms energy: -159.174408 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -52.711 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: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -595.281850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.281850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794276 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.008 local terms energy: -164.890280 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -49.515 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -586.471593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.471593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.593473 (E_RNA) where: Base-Base interactions energy: -427.914 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.042 local terms energy: -158.637968 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -47.885 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: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -577.881258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.881258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.023891 (E_RNA) where: Base-Base interactions energy: -422.983 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.280 local terms energy: -154.760512 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -50.604 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: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -576.921491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.921491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.323559 (E_RNA) where: Base-Base interactions energy: -433.372 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.047 local terms energy: -143.904542 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -46.832 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: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -567.713810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.713810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.094629 (E_RNA) where: Base-Base interactions energy: -420.887 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.036 local terms energy: -147.172443 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -47.245 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: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -561.249177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.249177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.388138 (E_RNA) where: Base-Base interactions energy: -413.369 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.005 local terms energy: -148.217026 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -544.234287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.234287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.358970 (E_RNA) where: Base-Base interactions energy: -419.916 where: short stacking energy: -155.361 Base-Backbone interact. energy: -0.006 local terms energy: -124.437419 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -41.795 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: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -541.224877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.224877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.787641 (E_RNA) where: Base-Base interactions energy: -410.622 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.449 local terms energy: -130.716556 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -45.568 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: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -614.912193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.912193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.040239 (E_RNA) where: Base-Base interactions energy: -442.213 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.002 local terms energy: -172.825735 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -51.488 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: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -612.241255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.241255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.676250 (E_RNA) where: Base-Base interactions energy: -447.344 where: short stacking energy: -174.322 Base-Backbone interact. energy: -0.000 local terms energy: -165.332091 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -51.963 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -598.138336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.138336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.642090 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.239 local terms energy: -164.190185 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -49.877 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: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -572.993283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.993283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.363126 (E_RNA) where: Base-Base interactions energy: -425.222 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.017 local terms energy: -148.123936 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -49.417 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: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -574.507195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.507195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.775017 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.006 local terms energy: -139.138804 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -48.883 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: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -565.981149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.981149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.600916 (E_RNA) where: Base-Base interactions energy: -421.420 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.001 local terms energy: -145.179750 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -45.305 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: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -562.752397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.752397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.377561 (E_RNA) where: Base-Base interactions energy: -418.150 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.001 local terms energy: -145.347030 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -554.582719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.582719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.469223 (E_RNA) where: Base-Base interactions energy: -412.620 where: short stacking energy: -154.631 Base-Backbone interact. energy: 1.409 local terms energy: -144.257464 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -45.718 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: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -556.097193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.097193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.503560 (E_RNA) where: Base-Base interactions energy: -411.543 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.002 local terms energy: -144.959081 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -49.607 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: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -558.408903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.408903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.952247 (E_RNA) where: Base-Base interactions energy: -415.030 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.003 local terms energy: -143.918784 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -49.025 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: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -614.343885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.343885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.509098 (E_RNA) where: Base-Base interactions energy: -446.453 where: short stacking energy: -175.571 Base-Backbone interact. energy: -0.117 local terms energy: -167.939602 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -50.796 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: 257 Temperature: 0.950000 Total energy: -608.030271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.030271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.148591 (E_RNA) where: Base-Base interactions energy: -445.838 where: short stacking energy: -175.475 Base-Backbone interact. energy: -0.122 local terms energy: -162.605989 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -595.765031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.765031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.888378 (E_RNA) where: Base-Base interactions energy: -437.486 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.001 local terms energy: -158.402044 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -50.589 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: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -583.334794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.334794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.589866 (E_RNA) where: Base-Base interactions energy: -432.500 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.002 local terms energy: -151.088236 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -50.147 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: 257 Temperature: 1.100000 Total energy: -571.130681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.130681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.353511 (E_RNA) where: Base-Base interactions energy: -419.956 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.023 local terms energy: -151.374734 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -45.831 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: 257 Temperature: 1.150000 Total energy: -572.628490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.628490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.804996 (E_RNA) where: Base-Base interactions energy: -415.431 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.002 local terms energy: -157.724781 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -559.751777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.751777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.988983 (E_RNA) where: Base-Base interactions energy: -415.550 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.198 local terms energy: -144.240943 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -43.369 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: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -553.665640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.665640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.863051 (E_RNA) where: Base-Base interactions energy: -405.543 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.183 local terms energy: -149.137321 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -561.506413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.506413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.186514 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.122 local terms energy: -154.161604 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -49.702 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: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -532.123763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.123763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.587601 (E_RNA) where: Base-Base interactions energy: -409.364 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.169 local terms energy: -123.054935 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -44.504 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: 258 Temperature: 0.900000 Total energy: -618.140437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.140437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.389347 (E_RNA) where: Base-Base interactions energy: -450.653 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.212 local terms energy: -167.856665 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -607.418408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.418408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.594659 (E_RNA) where: Base-Base interactions energy: -442.594 where: short stacking energy: -171.809 Base-Backbone interact. energy: -0.001 local terms energy: -165.485516 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -601.717371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.717371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.970862 (E_RNA) where: Base-Base interactions energy: -437.870 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.002 local terms energy: -164.271135 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -582.454086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.454086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.537902 (E_RNA) where: Base-Base interactions energy: -437.446 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.023 local terms energy: -146.514040 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -585.678323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.678323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.917028 (E_RNA) where: Base-Base interactions energy: -436.676 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.240 local terms energy: -149.061854 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -570.724464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.724464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.048116 (E_RNA) where: Base-Base interactions energy: -424.463 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.002 local terms energy: -146.582519 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.639 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: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -561.439575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.439575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.929544 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.015 local terms energy: -139.430967 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -46.494 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: 258 Temperature: 1.250000 Total energy: -548.109358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.109358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.516589 (E_RNA) where: Base-Base interactions energy: -417.140 where: short stacking energy: -155.689 Base-Backbone interact. energy: -0.127 local terms energy: -131.249734 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -48.534 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: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -547.324454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.324454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.961314 (E_RNA) where: Base-Base interactions energy: -409.196 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.002 local terms energy: -138.764127 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -45.251 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: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -550.727785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.727785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.170327 (E_RNA) where: Base-Base interactions energy: -416.676 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.002 local terms energy: -134.492666 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -48.943 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: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -614.271388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.271388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.497238 (E_RNA) where: Base-Base interactions energy: -454.966 where: short stacking energy: -176.827 Base-Backbone interact. energy: -0.002 local terms energy: -159.529415 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.234 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: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -598.912493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.912493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.408405 (E_RNA) where: Base-Base interactions energy: -442.335 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.001 local terms energy: -157.072186 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -51.187 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: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -594.670914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.670914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.926103 (E_RNA) where: Base-Base interactions energy: -441.754 where: short stacking energy: -173.841 Base-Backbone interact. energy: -0.001 local terms energy: -154.131558 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -590.464540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.464540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.680838 (E_RNA) where: Base-Base interactions energy: -438.773 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.135 local terms energy: -151.773289 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -51.544 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: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -579.061494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.061494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.300882 (E_RNA) where: Base-Base interactions energy: -430.213 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.003 local terms energy: -149.084857 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -47.833 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: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -573.331795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.331795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.868624 (E_RNA) where: Base-Base interactions energy: -410.965 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.001 local terms energy: -162.901865 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -48.697 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: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -563.936551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.936551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.428059 (E_RNA) where: Base-Base interactions energy: -423.018 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.097 local terms energy: -141.312912 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -50.148 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: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -555.704325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.704325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.316961 (E_RNA) where: Base-Base interactions energy: -417.788 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.002 local terms energy: -138.527785 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -48.928 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: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -554.824852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.824852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.172412 (E_RNA) where: Base-Base interactions energy: -420.717 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.001 local terms energy: -134.454297 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -47.486 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: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -547.955584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.955584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.162236 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.015 local terms energy: -145.991907 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -48.452 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: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -603.901768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.901768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.967964 (E_RNA) where: Base-Base interactions energy: -443.810 where: short stacking energy: -170.930 Base-Backbone interact. energy: -0.003 local terms energy: -160.155278 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -48.918 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: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -599.267692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.267692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.337186 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.002 local terms energy: -159.398909 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -49.045 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: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -594.282905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.282905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.612005 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.000 local terms energy: -165.097616 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -582.621259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.621259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.193655 (E_RNA) where: Base-Base interactions energy: -434.341 where: short stacking energy: -167.176 Base-Backbone interact. energy: 0.224 local terms energy: -149.076270 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -49.846 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: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -589.565971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.565971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.941178 (E_RNA) where: Base-Base interactions energy: -431.221 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.002 local terms energy: -158.717769 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.504 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: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -575.060766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.060766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.347027 (E_RNA) where: Base-Base interactions energy: -420.473 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.239 local terms energy: -154.634582 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -49.395 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: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -568.791714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.791714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.941495 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.001 local terms energy: -143.681123 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -556.428262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.428262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.625223 (E_RNA) where: Base-Base interactions energy: -413.595 where: short stacking energy: -159.653 Base-Backbone interact. energy: 0.188 local terms energy: -143.218436 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -47.759 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: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -549.448433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.448433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.903986 (E_RNA) where: Base-Base interactions energy: -413.062 where: short stacking energy: -155.429 Base-Backbone interact. energy: -0.300 local terms energy: -136.542870 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -50.492 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: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -552.629198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.629198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.914856 (E_RNA) where: Base-Base interactions energy: -403.045 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.013 local terms energy: -149.857016 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -49.388 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: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -604.502060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.502060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.683179 (E_RNA) where: Base-Base interactions energy: -442.985 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.001 local terms energy: -161.696909 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -50.416 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: 261 Temperature: 0.950000 Total energy: -604.326085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.326085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.681753 (E_RNA) where: Base-Base interactions energy: -440.074 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.001 local terms energy: -165.424175 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -594.243659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.243659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.770754 (E_RNA) where: Base-Base interactions energy: -435.587 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.001 local terms energy: -159.182360 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -49.338 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: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -592.811085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.989036 (E_RNA) where: Base-Base interactions energy: -435.270 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.003 local terms energy: -157.716247 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.194 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: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -580.767070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.767070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.086340 (E_RNA) where: Base-Base interactions energy: -424.383 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.008 local terms energy: -156.696078 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -48.369 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: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -582.402932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.402932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.909828 (E_RNA) where: Base-Base interactions energy: -421.752 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.158 local terms energy: -161.000143 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -50.796 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: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -567.555136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.555136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.850637 (E_RNA) where: Base-Base interactions energy: -424.181 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.576 local terms energy: -143.132065 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -571.451976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.451976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.617095 (E_RNA) where: Base-Base interactions energy: -418.846 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.011 local terms energy: -152.759482 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -50.924 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: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -549.146043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.146043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.879192 (E_RNA) where: Base-Base interactions energy: -408.224 where: short stacking energy: -151.463 Base-Backbone interact. energy: -0.002 local terms energy: -141.652429 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -554.276600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.276600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.508072 (E_RNA) where: Base-Base interactions energy: -407.389 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.059 local terms energy: -147.059967 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -50.903 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: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -612.691440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.691440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.757538 (E_RNA) where: Base-Base interactions energy: -445.413 where: short stacking energy: -176.301 Base-Backbone interact. energy: -0.001 local terms energy: -167.342936 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -27.227 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: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -599.006189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.006189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.481453 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.001 local terms energy: -162.159901 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -50.201 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: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -598.934752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.934752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.043107 (E_RNA) where: Base-Base interactions energy: -430.270 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.001 local terms energy: -168.772581 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -50.729 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: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -580.017315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.017315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.359876 (E_RNA) where: Base-Base interactions energy: -423.218 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.000 local terms energy: -157.141810 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -48.813 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: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -591.266698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.266698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.500996 (E_RNA) where: Base-Base interactions energy: -441.350 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.297 local terms energy: -149.853966 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -49.972 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: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -581.020268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.020268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.166890 (E_RNA) where: Base-Base interactions energy: -431.719 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.001 local terms energy: -149.447474 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -48.503 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: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -571.480982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.480982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.029179 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.004 local terms energy: -146.193736 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -573.767687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.767687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.971045 (E_RNA) where: Base-Base interactions energy: -417.036 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.077 local terms energy: -156.857881 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -50.422 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: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -560.950525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.950525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.688070 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.001 local terms energy: -147.303657 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -49.820 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: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -543.427904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.427904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.004364 (E_RNA) where: Base-Base interactions energy: -408.825 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.001 local terms energy: -135.178993 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -45.581 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: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -602.795820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.795820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.048056 (E_RNA) where: Base-Base interactions energy: -443.389 where: short stacking energy: -177.353 Base-Backbone interact. energy: -0.383 local terms energy: -159.695585 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -597.848753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.848753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.043272 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.000 local terms energy: -164.284977 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -47.843 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: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -598.101928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.101928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.360525 (E_RNA) where: Base-Base interactions energy: -434.625 where: short stacking energy: -172.925 Base-Backbone interact. energy: -0.005 local terms energy: -163.730725 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.591 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: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -592.721552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.721552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.033570 (E_RNA) where: Base-Base interactions energy: -431.529 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.077 local terms energy: -162.019724 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -585.703857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.703857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.118983 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.000 local terms energy: -159.149324 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.442 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: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -577.686798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.686798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.980453 (E_RNA) where: Base-Base interactions energy: -429.787 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.046 local terms energy: -148.528574 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -573.426606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.426606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.776748 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.000 local terms energy: -159.783965 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -49.740 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: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -566.677172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.677172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.230135 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.002 local terms energy: -146.901560 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -45.735 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: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -543.784884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.784884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.466964 (E_RNA) where: Base-Base interactions energy: -406.469 where: short stacking energy: -160.140 Base-Backbone interact. energy: 0.236 local terms energy: -138.233481 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -45.920 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: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -542.725223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.725223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.953030 (E_RNA) where: Base-Base interactions energy: -412.745 where: short stacking energy: -160.933 Base-Backbone interact. energy: 0.925 local terms energy: -131.133332 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -45.566 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: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -618.801268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.801268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.036836 (E_RNA) where: Base-Base interactions energy: -447.926 where: short stacking energy: -175.291 Base-Backbone interact. energy: -0.000 local terms energy: -171.110753 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -51.148 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -601.698878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.698878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.972581 (E_RNA) where: Base-Base interactions energy: -448.252 where: short stacking energy: -175.673 Base-Backbone interact. energy: -0.001 local terms energy: -153.719450 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -49.460 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: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -595.080838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.080838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.372465 (E_RNA) where: Base-Base interactions energy: -433.049 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.000 local terms energy: -162.323321 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -52.731 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -600.500342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.500342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.968477 (E_RNA) where: Base-Base interactions energy: -438.549 where: short stacking energy: -170.054 Base-Backbone interact. energy: -0.001 local terms energy: -162.418461 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -49.994 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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -585.932804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.180025 (E_RNA) where: Base-Base interactions energy: -432.849 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.042 local terms energy: -153.289353 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -51.923 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: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -567.008130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.008130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.446014 (E_RNA) where: Base-Base interactions energy: -423.335 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.009 local terms energy: -144.102610 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.490 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: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -564.622789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.622789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.906881 (E_RNA) where: Base-Base interactions energy: -428.211 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.579 local terms energy: -136.116937 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -49.720 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: 264 Temperature: 1.250000 Total energy: -567.551368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.551368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.096534 (E_RNA) where: Base-Base interactions energy: -419.908 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.243 local terms energy: -147.945685 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -48.302 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: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -547.234945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.234945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611397 (E_RNA) where: Base-Base interactions energy: -413.144 where: short stacking energy: -151.691 Base-Backbone interact. energy: -0.003 local terms energy: -134.464727 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -49.973 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: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -539.863229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.863229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.263835 (E_RNA) where: Base-Base interactions energy: -406.327 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.157 local terms energy: -133.780189 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -47.372 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: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -606.064277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.064277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.093254 (E_RNA) where: Base-Base interactions energy: -435.829 where: short stacking energy: -165.306 Base-Backbone interact. energy: 0.144 local terms energy: -170.409010 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -51.801 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: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -600.178868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.178868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.539440 (E_RNA) where: Base-Base interactions energy: -439.444 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.000 local terms energy: -161.690408 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -589.676509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.676509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.833065 (E_RNA) where: Base-Base interactions energy: -427.150 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.280 local terms energy: -162.402641 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -47.148 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: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -594.737787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.737787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.883140 (E_RNA) where: Base-Base interactions energy: -430.117 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.001 local terms energy: -164.765286 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -52.372 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: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -577.675236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.675236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.010571 (E_RNA) where: Base-Base interactions energy: -429.482 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.042 local terms energy: -149.079221 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -572.434583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.434583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.782244 (E_RNA) where: Base-Base interactions energy: -427.402 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.127 local terms energy: -145.253325 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -45.587 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: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -579.714985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.714985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.018982 (E_RNA) where: Base-Base interactions energy: -431.415 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.001 local terms energy: -148.603333 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -48.065 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: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -562.092048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.092048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.319246 (E_RNA) where: Base-Base interactions energy: -420.092 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.001 local terms energy: -142.225529 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -48.746 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: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -554.629740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.629740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.017653 (E_RNA) where: Base-Base interactions energy: -423.498 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.126 local terms energy: -131.393791 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -49.063 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: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -553.208577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.208577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.441702 (E_RNA) where: Base-Base interactions energy: -407.010 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.001 local terms energy: -146.430788 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -47.786 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: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -608.418049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.418049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.638770 (E_RNA) where: Base-Base interactions energy: -444.716 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.007 local terms energy: -163.915815 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.269 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -590.836213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.836213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.085684 (E_RNA) where: Base-Base interactions energy: -430.459 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.001 local terms energy: -160.625902 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -47.597 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: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -596.323350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.323350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.419778 (E_RNA) where: Base-Base interactions energy: -434.877 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.042 local terms energy: -161.500114 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -49.750 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: 266 Temperature: 1.050000 Total energy: -591.807767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.807767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.980189 (E_RNA) where: Base-Base interactions energy: -437.227 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.004 local terms energy: -154.748583 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -49.442 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: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -572.770226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.770226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.997258 (E_RNA) where: Base-Base interactions energy: -421.413 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.010 local terms energy: -151.574375 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -49.923 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: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -576.987040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.987040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.492571 (E_RNA) where: Base-Base interactions energy: -427.349 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.001 local terms energy: -150.175991 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -575.295073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.295073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.744084 (E_RNA) where: Base-Base interactions energy: -429.208 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.001 local terms energy: -146.535306 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -50.173 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: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -563.187127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.187127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.554983 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.004 local terms energy: -147.142232 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -46.725 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: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -563.596503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.596503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.960421 (E_RNA) where: Base-Base interactions energy: -426.534 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.122 local terms energy: -137.304058 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -50.283 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -530.805141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.805141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.331248 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -146.519 Base-Backbone interact. energy: -0.013 local terms energy: -134.373924 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -45.976 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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -606.438518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.438518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.675832 (E_RNA) where: Base-Base interactions energy: -438.542 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.292 local terms energy: -167.841343 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -52.322 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: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -606.056301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.056301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.176281 (E_RNA) where: Base-Base interactions energy: -436.807 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.239 local terms energy: -169.130129 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -52.209 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: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -603.714149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.714149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.961688 (E_RNA) where: Base-Base interactions energy: -442.866 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.000 local terms energy: -161.095383 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -48.382 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: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -584.742467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.742467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.100891 (E_RNA) where: Base-Base interactions energy: -432.579 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.000 local terms energy: -152.521864 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -50.150 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: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -581.125891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.125891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.754230 (E_RNA) where: Base-Base interactions energy: -432.472 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.007 local terms energy: -149.275464 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -48.038 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -585.589934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.589934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.830434 (E_RNA) where: Base-Base interactions energy: -429.303 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.005 local terms energy: -156.522769 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -47.622 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: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -571.239254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.239254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.589949 (E_RNA) where: Base-Base interactions energy: -421.423 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.001 local terms energy: -150.165938 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -50.916 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: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -547.627724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.627724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.761312 (E_RNA) where: Base-Base interactions energy: -407.837 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.042 local terms energy: -139.882338 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -48.418 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: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -548.572428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.572428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.985123 (E_RNA) where: Base-Base interactions energy: -411.837 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.044 local terms energy: -137.104321 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -47.837 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: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -539.478554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.478554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.784394 (E_RNA) where: Base-Base interactions energy: -406.095 where: short stacking energy: -151.519 Base-Backbone interact. energy: -0.000 local terms energy: -133.689521 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -47.106 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: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -611.030492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.030492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.138225 (E_RNA) where: Base-Base interactions energy: -446.262 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.001 local terms energy: -164.874713 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -50.953 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: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -605.355377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.355377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.396652 (E_RNA) where: Base-Base interactions energy: -440.519 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.122 local terms energy: -164.755522 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -52.534 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: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -595.202008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.202008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.460683 (E_RNA) where: Base-Base interactions energy: -429.948 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.127 local terms energy: -165.385173 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -52.087 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: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -594.179948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.179948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.317502 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.158 local terms energy: -161.804267 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -47.899 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: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -581.894585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.894585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.919895 (E_RNA) where: Base-Base interactions energy: -439.702 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.009 local terms energy: -142.208820 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -47.923 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: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -564.437686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.437686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.779785 (E_RNA) where: Base-Base interactions energy: -417.113 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.002 local terms energy: -150.374160 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.709 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -587.303860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.303860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.471326 (E_RNA) where: Base-Base interactions energy: -433.543 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.003 local terms energy: -153.925630 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -52.684 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: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -572.217805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.217805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.359734 (E_RNA) where: Base-Base interactions energy: -425.467 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.001 local terms energy: -146.891816 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -50.137 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: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -559.034501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.034501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.572079 (E_RNA) where: Base-Base interactions energy: -414.655 where: short stacking energy: -160.586 Base-Backbone interact. energy: -0.001 local terms energy: -144.916191 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -49.671 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: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -549.654652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.654652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.027089 (E_RNA) where: Base-Base interactions energy: -405.324 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.002 local terms energy: -145.104786 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -610.517713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.517713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.929099 (E_RNA) where: Base-Base interactions energy: -441.431 where: short stacking energy: -173.786 Base-Backbone interact. energy: -0.001 local terms energy: -171.273065 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -607.858524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.858524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.209608 (E_RNA) where: Base-Base interactions energy: -446.987 where: short stacking energy: -170.436 Base-Backbone interact. energy: -0.005 local terms energy: -161.217640 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -48.314 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: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -597.102225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.102225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.235073 (E_RNA) where: Base-Base interactions energy: -444.675 where: short stacking energy: -175.225 Base-Backbone interact. energy: -0.003 local terms energy: -152.557411 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -50.718 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: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -584.664584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.664584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.843984 (E_RNA) where: Base-Base interactions energy: -432.231 where: short stacking energy: -165.269 Base-Backbone interact. energy: 4.026 local terms energy: -156.639218 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.724 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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -580.172624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.172624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.369263 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.001 local terms energy: -146.878922 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -48.521 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: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -575.791044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.791044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.016539 (E_RNA) where: Base-Base interactions energy: -421.613 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.122 local terms energy: -154.281383 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -48.279 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: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -571.129930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.129930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.498305 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.575 local terms energy: -148.028379 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -49.162 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: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -564.039164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.039164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.557310 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.010 local terms energy: -148.617382 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -46.406 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: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -555.786949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.786949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.241981 (E_RNA) where: Base-Base interactions energy: -416.040 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.004 local terms energy: -141.007144 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -567.568072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.568072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.027509 (E_RNA) where: Base-Base interactions energy: -419.272 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.043 local terms energy: -148.712971 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -50.413 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: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -611.577836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.577836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.626484 (E_RNA) where: Base-Base interactions energy: -446.287 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.010 local terms energy: -165.330324 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -51.446 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: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -602.419099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.419099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.558323 (E_RNA) where: Base-Base interactions energy: -443.262 where: short stacking energy: -171.778 Base-Backbone interact. energy: -0.001 local terms energy: -159.295268 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -53.239 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: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -601.211720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.211720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.303833 (E_RNA) where: Base-Base interactions energy: -437.655 where: short stacking energy: -169.329 Base-Backbone interact. energy: 1.433 local terms energy: -165.081369 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -52.396 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: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -592.194994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.194994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.424279 (E_RNA) where: Base-Base interactions energy: -436.718 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.002 local terms energy: -155.704836 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -50.938 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: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -575.666725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.666725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.836057 (E_RNA) where: Base-Base interactions energy: -430.288 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.001 local terms energy: -145.546253 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -51.049 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: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -574.563146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.563146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.651374 (E_RNA) where: Base-Base interactions energy: -427.506 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.000 local terms energy: -147.145533 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -47.625 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: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -568.793965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.793965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.080719 (E_RNA) where: Base-Base interactions energy: -423.132 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.003 local terms energy: -145.944995 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -47.164 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: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -566.041109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.041109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.208146 (E_RNA) where: Base-Base interactions energy: -423.572 where: short stacking energy: -161.308 Base-Backbone interact. energy: -0.788 local terms energy: -141.848585 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -49.051 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: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -563.836698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.836698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.233219 (E_RNA) where: Base-Base interactions energy: -422.287 where: short stacking energy: -166.131 Base-Backbone interact. energy: 0.262 local terms energy: -142.208038 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -48.165 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: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -550.718255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.718255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.393792 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.003 local terms energy: -137.996567 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -50.700 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: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -609.500805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.500805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.719452 (E_RNA) where: Base-Base interactions energy: -444.129 where: short stacking energy: -173.868 Base-Backbone interact. energy: -0.001 local terms energy: -165.589581 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -51.166 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: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -598.332326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.332326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.489577 (E_RNA) where: Base-Base interactions energy: -439.546 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.002 local terms energy: -158.941147 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -52.789 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: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -595.204651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.204651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.468519 (E_RNA) where: Base-Base interactions energy: -430.133 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.002 local terms energy: -165.333077 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.086 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: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -586.482102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.482102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.892577 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.001 local terms energy: -159.165175 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -50.705 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: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -576.687019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.687019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.985989 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.004 local terms energy: -147.127013 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -50.344 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: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -576.826599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.826599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.086319 (E_RNA) where: Base-Base interactions energy: -426.843 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.001 local terms energy: -150.242528 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.756 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: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -573.237784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.237784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.929916 (E_RNA) where: Base-Base interactions energy: -421.471 where: short stacking energy: -162.213 Base-Backbone interact. energy: 2.318 local terms energy: -154.777105 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -48.480 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: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -568.445122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.445122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.969043 (E_RNA) where: Base-Base interactions energy: -422.351 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.005 local terms energy: -146.613015 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -49.656 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: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -551.312901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.312901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.175353 (E_RNA) where: Base-Base interactions energy: -408.044 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.049 local terms energy: -144.503872 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -542.737429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.737429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.788163 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -150.369 Base-Backbone interact. energy: -0.149 local terms energy: -134.436932 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -48.565 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: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -606.258596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.258596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.652913 (E_RNA) where: Base-Base interactions energy: -441.916 where: short stacking energy: -175.068 Base-Backbone interact. energy: -0.008 local terms energy: -164.728051 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -50.771 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: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -607.045864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.045864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.137765 (E_RNA) where: Base-Base interactions energy: -441.267 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.002 local terms energy: -165.868117 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -50.940 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: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -600.123749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.123749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.436976 (E_RNA) where: Base-Base interactions energy: -433.091 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.000 local terms energy: -167.345588 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.550 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: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -589.566227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.566227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.866751 (E_RNA) where: Base-Base interactions energy: -430.990 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.001 local terms energy: -158.875657 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -50.041 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: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -583.993286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.993286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.568430 (E_RNA) where: Base-Base interactions energy: -423.599 where: short stacking energy: -158.725 Base-Backbone interact. energy: 0.217 local terms energy: -161.186294 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -48.600 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: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -584.346193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.346193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.391792 (E_RNA) where: Base-Base interactions energy: -422.962 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.003 local terms energy: -161.427028 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -46.860 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: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -568.930231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.930231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.520991 (E_RNA) where: Base-Base interactions energy: -423.157 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.067 local terms energy: -146.297517 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -46.550 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: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -563.228918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.529572 (E_RNA) where: Base-Base interactions energy: -415.266 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.065 local terms energy: -148.198907 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -49.514 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: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -552.374400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.374400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.829335 (E_RNA) where: Base-Base interactions energy: -418.365 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.001 local terms energy: -134.463433 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -47.954 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: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -555.063850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.063850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.462269 (E_RNA) where: Base-Base interactions energy: -405.801 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.002 local terms energy: -149.658910 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -48.558 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: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -614.363103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.363103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.468462 (E_RNA) where: Base-Base interactions energy: -455.841 where: short stacking energy: -173.808 Base-Backbone interact. energy: -0.000 local terms energy: -158.627061 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -49.543 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: 273 Temperature: 0.950000 Total energy: -610.488081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.488081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.851061 (E_RNA) where: Base-Base interactions energy: -439.803 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.004 local terms energy: -171.044425 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -50.051 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: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -598.963904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.963904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.159861 (E_RNA) where: Base-Base interactions energy: -430.296 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.001 local terms energy: -169.029301 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -604.238881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.238881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.282905 (E_RNA) where: Base-Base interactions energy: -441.797 where: short stacking energy: -167.461 Base-Backbone interact. energy: -0.010 local terms energy: -162.476238 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -51.885 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: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -586.547288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.547288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.649487 (E_RNA) where: Base-Base interactions energy: -432.324 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.002 local terms energy: -154.469422 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -579.361742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.361742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.555128 (E_RNA) where: Base-Base interactions energy: -431.466 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.008 local terms energy: -148.080960 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -51.056 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: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -568.697810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.814962 (E_RNA) where: Base-Base interactions energy: -421.307 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.002 local terms energy: -147.505320 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -46.162 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: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -578.769688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.769688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.977107 (E_RNA) where: Base-Base interactions energy: -433.133 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.005 local terms energy: -145.838905 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -51.537 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: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -548.162947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.162947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.575505 (E_RNA) where: Base-Base interactions energy: -405.525 where: short stacking energy: -152.876 Base-Backbone interact. energy: -0.000 local terms energy: -143.049678 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -44.902 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: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -548.415897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.415897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.926387 (E_RNA) where: Base-Base interactions energy: -404.017 where: short stacking energy: -151.283 Base-Backbone interact. energy: -0.004 local terms energy: -144.905138 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -48.672 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: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -613.115977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.115977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.207968 (E_RNA) where: Base-Base interactions energy: -443.430 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.041 local terms energy: -169.736669 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -50.706 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: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -608.059272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.059272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.389784 (E_RNA) where: Base-Base interactions energy: -443.458 where: short stacking energy: -172.767 Base-Backbone interact. energy: -0.157 local terms energy: -164.774331 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -50.029 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: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -599.276430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.276430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.610010 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.241 local terms energy: -165.139325 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -52.808 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: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -597.148742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.148742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.321125 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.004 local terms energy: -156.680667 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -586.189823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.189823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.609627 (E_RNA) where: Base-Base interactions energy: -428.793 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.003 local terms energy: -158.590026 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -574.194104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.194104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.479476 (E_RNA) where: Base-Base interactions energy: -426.884 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.001 local terms energy: -147.594478 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.236 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: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -569.947456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.947456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.086564 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.122 local terms energy: -134.168832 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -46.662 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: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -565.896342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.896342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.314614 (E_RNA) where: Base-Base interactions energy: -423.643 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.003 local terms energy: -142.668415 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -50.385 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: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -546.868901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.868901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.211789 (E_RNA) where: Base-Base interactions energy: -392.395 where: short stacking energy: -149.953 Base-Backbone interact. energy: -0.000 local terms energy: -154.816269 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -48.253 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: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -534.255059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.255059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.388238 (E_RNA) where: Base-Base interactions energy: -405.475 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.021 local terms energy: -128.892710 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -41.333 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: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -613.730377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.730377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.948122 (E_RNA) where: Base-Base interactions energy: -450.537 where: short stacking energy: -176.085 Base-Backbone interact. energy: -0.122 local terms energy: -163.288745 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -52.966 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: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -599.275622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.275622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.448440 (E_RNA) where: Base-Base interactions energy: -436.509 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.003 local terms energy: -162.936959 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -50.795 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: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -600.279190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.279190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.341965 (E_RNA) where: Base-Base interactions energy: -440.294 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.000 local terms energy: -160.047400 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -48.750 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: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -586.439659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.439659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.638048 (E_RNA) where: Base-Base interactions energy: -432.172 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.245 local terms energy: -155.173716 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -581.255746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.255746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.614473 (E_RNA) where: Base-Base interactions energy: -431.561 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.212 local terms energy: -151.021874 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -570.517753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.517753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.697603 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.413 local terms energy: -143.685751 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -577.113122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.113122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.264179 (E_RNA) where: Base-Base interactions energy: -430.041 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.000 local terms energy: -147.222608 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -52.064 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: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -561.698043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.698043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.513336 (E_RNA) where: Base-Base interactions energy: -412.266 where: short stacking energy: -159.213 Base-Backbone interact. energy: -0.007 local terms energy: -150.240244 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -47.363 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: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -548.598190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.598190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.669922 (E_RNA) where: Base-Base interactions energy: -416.974 where: short stacking energy: -153.993 Base-Backbone interact. energy: -0.015 local terms energy: -131.681034 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -46.042 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: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -539.837759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.837759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.155376 (E_RNA) where: Base-Base interactions energy: -409.922 where: short stacking energy: -156.865 Base-Backbone interact. energy: 0.094 local terms energy: -130.327222 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -47.052 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: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -608.496441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.496441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.151321 (E_RNA) where: Base-Base interactions energy: -446.273 where: short stacking energy: -176.117 Base-Backbone interact. energy: -0.001 local terms energy: -163.209812 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -599.247545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.247545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.615804 (E_RNA) where: Base-Base interactions energy: -436.086 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.290 local terms energy: -163.240249 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -47.746 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: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -596.696988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.696988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.912204 (E_RNA) where: Base-Base interactions energy: -433.720 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.251 local terms energy: -163.047764 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -590.671955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.671955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.892620 (E_RNA) where: Base-Base interactions energy: -431.805 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.000 local terms energy: -159.087077 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -47.793 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: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -589.212689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.212689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.857746 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.005 local terms energy: -160.133091 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -51.904 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: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -564.787171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.787171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.041617 (E_RNA) where: Base-Base interactions energy: -417.504 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.413 local terms energy: -147.124521 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -48.279 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: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -563.845491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.845491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.152820 (E_RNA) where: Base-Base interactions energy: -419.501 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.004 local terms energy: -144.647334 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -45.129 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: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -568.908436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.908436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.337295 (E_RNA) where: Base-Base interactions energy: -415.342 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.002 local terms energy: -153.992729 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -48.173 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: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -541.252897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.252897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.369540 (E_RNA) where: Base-Base interactions energy: -398.332 where: short stacking energy: -139.051 Base-Backbone interact. energy: -0.004 local terms energy: -143.033524 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -47.921 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: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -548.088028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.088028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.172812 (E_RNA) where: Base-Base interactions energy: -417.660 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.001 local terms energy: -130.512519 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -47.678 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: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -605.759120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.759120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.121940 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.001 local terms energy: -167.186007 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -48.636 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: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -599.161928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.161928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.461696 (E_RNA) where: Base-Base interactions energy: -437.956 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.004 local terms energy: -161.501507 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.641 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: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -604.679259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.679259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.823866 (E_RNA) where: Base-Base interactions energy: -451.343 where: short stacking energy: -176.674 Base-Backbone interact. energy: -0.002 local terms energy: -155.065622 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -594.795172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.795172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.406099 (E_RNA) where: Base-Base interactions energy: -436.432 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.000 local terms energy: -158.973989 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -52.353 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: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -578.854791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.854791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.002034 (E_RNA) where: Base-Base interactions energy: -422.941 where: short stacking energy: -158.146 Base-Backbone interact. energy: -0.280 local terms energy: -155.780801 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -48.348 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: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -577.784128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.784128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.350116 (E_RNA) where: Base-Base interactions energy: -425.015 where: short stacking energy: -161.783 Base-Backbone interact. energy: 1.745 local terms energy: -155.080049 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -51.560 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: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -574.875182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.875182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.519208 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.866 local terms energy: -154.541045 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -564.981427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.981427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.127379 (E_RNA) where: Base-Base interactions energy: -416.611 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.002 local terms energy: -148.514508 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -46.471 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: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -548.527559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.527559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.576504 (E_RNA) where: Base-Base interactions energy: -405.302 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.001 local terms energy: -143.273083 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -46.170 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: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -540.052277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.052277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.472834 (E_RNA) where: Base-Base interactions energy: -406.619 where: short stacking energy: -150.761 Base-Backbone interact. energy: 0.623 local terms energy: -137.986242 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -606.337375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.337375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.606742 (E_RNA) where: Base-Base interactions energy: -448.436 where: short stacking energy: -172.909 Base-Backbone interact. energy: -0.001 local terms energy: -158.169255 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -49.397 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: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -600.127346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.127346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.455302 (E_RNA) where: Base-Base interactions energy: -434.097 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.001 local terms energy: -166.356974 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.884 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: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -612.090074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.090074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.150689 (E_RNA) where: Base-Base interactions energy: -448.575 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.001 local terms energy: -163.574922 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -52.125 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: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -590.835492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.835492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.053527 (E_RNA) where: Base-Base interactions energy: -436.808 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.004 local terms energy: -154.926770 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -579.717169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.717169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.836220 (E_RNA) where: Base-Base interactions energy: -435.619 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.004 local terms energy: -144.213638 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -48.863 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: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -581.360824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.360824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.453493 (E_RNA) where: Base-Base interactions energy: -428.475 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.001 local terms energy: -152.978289 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -48.743 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: 278 Temperature: 1.200000 Total energy: -577.137605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.137605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.281653 (E_RNA) where: Base-Base interactions energy: -421.979 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.000 local terms energy: -155.302706 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -53.015 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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -564.163059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.163059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.272083 (E_RNA) where: Base-Base interactions energy: -419.112 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.289 local terms energy: -145.509628 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -564.728306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.728306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.047855 (E_RNA) where: Base-Base interactions energy: -410.986 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.018 local terms energy: -154.043581 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -50.638 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: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -538.464199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.464199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.800870 (E_RNA) where: Base-Base interactions energy: -404.947 where: short stacking energy: -151.136 Base-Backbone interact. energy: 1.076 local terms energy: -134.929506 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -48.044 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: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -606.874307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.874307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.011308 (E_RNA) where: Base-Base interactions energy: -446.123 where: short stacking energy: -172.947 Base-Backbone interact. energy: -0.043 local terms energy: -160.845114 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -51.687 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: 279 Temperature: 0.950000 Total energy: -607.041109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.041109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.610361 (E_RNA) where: Base-Base interactions energy: -445.867 where: short stacking energy: -177.283 Base-Backbone interact. energy: -0.000 local terms energy: -161.743023 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -50.971 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: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -600.900576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.900576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.270916 (E_RNA) where: Base-Base interactions energy: -434.937 where: short stacking energy: -172.738 Base-Backbone interact. energy: -0.032 local terms energy: -166.545641 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -588.181458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.181458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.467754 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.292 local terms energy: -155.078302 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -50.704 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: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -579.945562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.945562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.064746 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -167.303 Base-Backbone interact. energy: 1.262 local terms energy: -150.186324 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -48.909 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: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -588.897414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.897414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.248855 (E_RNA) where: Base-Base interactions energy: -430.308 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.004 local terms energy: -158.937298 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -51.568 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: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -572.909972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.909972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.039777 (E_RNA) where: Base-Base interactions energy: -427.796 where: short stacking energy: -161.426 Base-Backbone interact. energy: 1.406 local terms energy: -146.650032 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -48.499 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: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -558.082926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.082926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.208635 (E_RNA) where: Base-Base interactions energy: -408.600 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.126 local terms energy: -149.783055 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -548.881905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.881905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.297733 (E_RNA) where: Base-Base interactions energy: -412.918 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.007 local terms energy: -137.576075 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -554.163328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.163328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.672039 (E_RNA) where: Base-Base interactions energy: -414.936 where: short stacking energy: -157.769 Base-Backbone interact. energy: 1.449 local terms energy: -141.184790 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -49.387 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: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -608.234439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.234439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.456728 (E_RNA) where: Base-Base interactions energy: -445.734 where: short stacking energy: -170.487 Base-Backbone interact. energy: -0.001 local terms energy: -163.240786 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -600.323188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.323188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.499196 (E_RNA) where: Base-Base interactions energy: -442.186 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.001 local terms energy: -158.311706 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -49.917 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: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -590.699137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.699137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.265493 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.001 local terms energy: -156.269846 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -49.263 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: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -592.934294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.934294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.405951 (E_RNA) where: Base-Base interactions energy: -429.665 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.270 local terms energy: -163.471004 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -51.318 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: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -581.881973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.881973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.004888 (E_RNA) where: Base-Base interactions energy: -431.455 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.001 local terms energy: -151.355592 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -574.918136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.918136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.398921 (E_RNA) where: Base-Base interactions energy: -433.836 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.044 local terms energy: -142.239646 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -566.400828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.400828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.564409 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.016 local terms energy: -143.117569 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -50.400 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: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -559.761404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.761404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.233142 (E_RNA) where: Base-Base interactions energy: -414.899 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.360 local terms energy: -144.973982 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -47.911 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: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -552.804185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.804185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.058618 (E_RNA) where: Base-Base interactions energy: -411.870 where: short stacking energy: -149.974 Base-Backbone interact. energy: -0.006 local terms energy: -141.182384 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -49.181 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: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -541.354993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.354993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.766468 (E_RNA) where: Base-Base interactions energy: -408.040 where: short stacking energy: -153.389 Base-Backbone interact. energy: -0.025 local terms energy: -133.700936 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -48.299 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: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -611.333729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.333729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.718221 (E_RNA) where: Base-Base interactions energy: -449.538 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.000 local terms energy: -162.679433 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -603.707805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.707805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.000840 (E_RNA) where: Base-Base interactions energy: -446.620 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.000 local terms energy: -157.380125 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -51.998 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: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -604.262141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.262141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.392965 (E_RNA) where: Base-Base interactions energy: -436.552 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.041 local terms energy: -167.800112 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -50.050 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: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -586.103050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.103050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.146805 (E_RNA) where: Base-Base interactions energy: -432.373 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.027 local terms energy: -153.746956 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -48.034 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: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -589.553390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.553390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.968575 (E_RNA) where: Base-Base interactions energy: -437.635 where: short stacking energy: -173.642 Base-Backbone interact. energy: -0.002 local terms energy: -152.331262 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -50.047 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: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -565.740275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.740275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.025859 (E_RNA) where: Base-Base interactions energy: -424.362 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.890 local terms energy: -141.361685 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -557.134143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.134143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.660831 (E_RNA) where: Base-Base interactions energy: -407.497 where: short stacking energy: -153.786 Base-Backbone interact. energy: -0.003 local terms energy: -150.161013 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -45.828 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: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -555.667285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.667285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.912424 (E_RNA) where: Base-Base interactions energy: -414.827 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.001 local terms energy: -141.085027 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -47.309 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: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -555.863977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.863977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.532646 (E_RNA) where: Base-Base interactions energy: -419.423 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.577 local terms energy: -136.532637 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -47.966 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: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -540.246965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.246965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.598512 (E_RNA) where: Base-Base interactions energy: -414.849 where: short stacking energy: -154.182 Base-Backbone interact. energy: -0.863 local terms energy: -124.887217 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -46.988 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: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -617.591424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.591424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.668709 (E_RNA) where: Base-Base interactions energy: -446.638 where: short stacking energy: -174.565 Base-Backbone interact. energy: -0.213 local terms energy: -170.817449 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -50.190 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: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -593.945550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.945550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.305379 (E_RNA) where: Base-Base interactions energy: -433.933 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.163 local terms energy: -160.208796 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -48.224 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: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -589.734379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.734379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.234921 (E_RNA) where: Base-Base interactions energy: -434.697 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.002 local terms energy: -155.536167 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -49.036 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: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -593.534987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.534987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.972413 (E_RNA) where: Base-Base interactions energy: -439.011 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.001 local terms energy: -154.960269 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -50.868 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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -583.884180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.884180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.102652 (E_RNA) where: Base-Base interactions energy: -431.787 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.056 local terms energy: -153.022315 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -572.759629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.759629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.220893 (E_RNA) where: Base-Base interactions energy: -415.281 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.001 local terms energy: -157.938076 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -50.567 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: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -573.269778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.269778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.447614 (E_RNA) where: Base-Base interactions energy: -418.392 where: short stacking energy: -155.848 Base-Backbone interact. energy: -0.003 local terms energy: -155.919985 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -564.190046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.190046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.039619 (E_RNA) where: Base-Base interactions energy: -423.279 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.217 local terms energy: -141.542902 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -46.343 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: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -549.332782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.332782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.550842 (E_RNA) where: Base-Base interactions energy: -411.060 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.125 local terms energy: -138.365891 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -46.072 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: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -565.399395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.399395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.803998 (E_RNA) where: Base-Base interactions energy: -413.862 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.239 local terms energy: -151.703186 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -48.165 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: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -614.132631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.132631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.201482 (E_RNA) where: Base-Base interactions energy: -449.544 where: short stacking energy: -175.323 Base-Backbone interact. energy: -0.002 local terms energy: -164.655483 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -51.526 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: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -607.941215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.941215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.342085 (E_RNA) where: Base-Base interactions energy: -441.349 where: short stacking energy: -170.842 Base-Backbone interact. energy: -0.000 local terms energy: -166.992281 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -49.639 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: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -594.698271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.698271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.726890 (E_RNA) where: Base-Base interactions energy: -431.679 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.006 local terms energy: -163.041850 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -49.970 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: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -592.364003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.364003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.689024 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.001 local terms energy: -157.632250 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -591.271290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.271290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.495159 (E_RNA) where: Base-Base interactions energy: -428.755 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.285 local terms energy: -162.455234 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.167 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: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -582.905681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.905681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.086558 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.001 local terms energy: -160.195956 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -567.120811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.801697 (E_RNA) where: Base-Base interactions energy: -426.821 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.080 local terms energy: -140.900758 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -47.843 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: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -574.723052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.723052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.879448 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.002 local terms energy: -147.826817 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -51.129 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -558.377375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.377375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.865170 (E_RNA) where: Base-Base interactions energy: -421.679 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.003 local terms energy: -137.182902 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -45.950 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: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -557.582605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.582605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.388175 (E_RNA) where: Base-Base interactions energy: -411.257 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.001 local terms energy: -147.130143 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.806 (S_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: 284 Temperature: 0.900000 Total energy: -611.162296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.162296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.601072 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.002 local terms energy: -170.278227 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -49.621 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: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -604.641097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.641097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.855037 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.004 local terms energy: -168.472725 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.063 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: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -584.492729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.492729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.900681 (E_RNA) where: Base-Base interactions energy: -427.323 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.000 local terms energy: -157.577248 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -49.032 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: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -596.778822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.778822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.038455 (E_RNA) where: Base-Base interactions energy: -436.976 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.003 local terms energy: -160.060294 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -48.904 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: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -593.110439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.110439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.258589 (E_RNA) where: Base-Base interactions energy: -429.467 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.001 local terms energy: -165.590197 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -573.708276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.708276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.984086 (E_RNA) where: Base-Base interactions energy: -409.711 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.468 local terms energy: -163.927694 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -567.898769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.898769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.173214 (E_RNA) where: Base-Base interactions energy: -426.413 where: short stacking energy: -174.221 Base-Backbone interact. energy: -0.003 local terms energy: -141.757605 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -47.955 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: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -549.223597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.223597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.620178 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.002 local terms energy: -122.340615 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.602 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -553.295168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.295168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.659024 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.601 local terms energy: -142.080159 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -49.729 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: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -533.755628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.755628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.935538 (E_RNA) where: Base-Base interactions energy: -406.646 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.007 local terms energy: -129.777399 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -611.580913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.580913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.646089 (E_RNA) where: Base-Base interactions energy: -450.046 where: short stacking energy: -176.478 Base-Backbone interact. energy: -0.001 local terms energy: -161.599061 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -50.101 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: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -605.969603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.969603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.084869 (E_RNA) where: Base-Base interactions energy: -444.123 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.000 local terms energy: -161.962031 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.396 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: 285 Temperature: 1.000000 Total energy: -593.187734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.187734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.399645 (E_RNA) where: Base-Base interactions energy: -426.643 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.001 local terms energy: -167.180022 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -588.868188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.868188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.035465 (E_RNA) where: Base-Base interactions energy: -433.337 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.008 local terms energy: -156.119690 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -588.888070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.888070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.651021 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.001 local terms energy: -160.227071 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -564.862119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.862119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.189428 (E_RNA) where: Base-Base interactions energy: -421.896 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.247 local terms energy: -143.045895 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -44.827 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: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -571.461493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.461493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.585301 (E_RNA) where: Base-Base interactions energy: -426.257 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.002 local terms energy: -145.326789 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -46.937 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: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -555.423185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.423185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.880186 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.017 local terms energy: -129.486750 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -45.798 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: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -560.199301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.199301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.430939 (E_RNA) where: Base-Base interactions energy: -414.897 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.296 local terms energy: -145.237470 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -50.377 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: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -540.186689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.186689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.501223 (E_RNA) where: Base-Base interactions energy: -401.538 where: short stacking energy: -142.959 Base-Backbone interact. energy: -0.285 local terms energy: -138.769989 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -612.947596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.947596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.021612 (E_RNA) where: Base-Base interactions energy: -455.503 where: short stacking energy: -174.315 Base-Backbone interact. energy: -0.122 local terms energy: -157.396805 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -52.048 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: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -602.559694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.559694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671208 (E_RNA) where: Base-Base interactions energy: -440.816 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.011 local terms energy: -161.844420 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -52.510 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: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -587.643812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.643812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.727354 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.020 local terms energy: -162.094278 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.621 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -590.029072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.029072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.265619 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -168.314 Base-Backbone interact. energy: 1.485 local terms energy: -156.418973 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -579.420151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.420151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.867536 (E_RNA) where: Base-Base interactions energy: -428.141 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.291 local terms energy: -152.465954 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -577.632932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.632932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.108800 (E_RNA) where: Base-Base interactions energy: -430.745 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.012 local terms energy: -147.351894 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -51.839 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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -568.111617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.111617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.329677 (E_RNA) where: Base-Base interactions energy: -419.198 where: short stacking energy: -164.471 Base-Backbone interact. energy: -0.001 local terms energy: -149.130530 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -51.010 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: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -558.744227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.744227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.192906 (E_RNA) where: Base-Base interactions energy: -411.463 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.007 local terms energy: -148.061957 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -552.971607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.971607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.315869 (E_RNA) where: Base-Base interactions energy: -417.502 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.043 local terms energy: -135.771387 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -48.188 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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -562.313407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.313407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.007702 (E_RNA) where: Base-Base interactions energy: -411.520 where: short stacking energy: -159.945 Base-Backbone interact. energy: -0.004 local terms energy: -151.483547 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -50.535 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: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -612.681001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.681001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.903252 (E_RNA) where: Base-Base interactions energy: -445.682 where: short stacking energy: -174.399 Base-Backbone interact. energy: -0.001 local terms energy: -167.220953 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -51.742 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: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -595.204275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.204275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.586422 (E_RNA) where: Base-Base interactions energy: -436.507 where: short stacking energy: -173.509 Base-Backbone interact. energy: -0.044 local terms energy: -159.035200 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -51.357 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: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -598.791286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.791286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.176573 (E_RNA) where: Base-Base interactions energy: -443.055 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.000 local terms energy: -156.121734 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -50.898 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: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -583.775673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.775673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.018971 (E_RNA) where: Base-Base interactions energy: -423.887 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.001 local terms energy: -160.418818 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -588.971699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.971699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.170217 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.001 local terms energy: -157.531926 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -50.599 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: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -572.956715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.956715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.310933 (E_RNA) where: Base-Base interactions energy: -422.981 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.000 local terms energy: -150.330078 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -50.123 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: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -564.906566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.906566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.336321 (E_RNA) where: Base-Base interactions energy: -420.942 where: short stacking energy: -158.064 Base-Backbone interact. energy: -0.001 local terms energy: -144.393565 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -45.619 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: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -551.708001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.708001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.364872 (E_RNA) where: Base-Base interactions energy: -411.543 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.003 local terms energy: -140.818169 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -44.308 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: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -559.088932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.088932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.797744 (E_RNA) where: Base-Base interactions energy: -414.990 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.001 local terms energy: -144.806540 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -47.493 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: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -564.728452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.728452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.149130 (E_RNA) where: Base-Base interactions energy: -415.961 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.500 local terms energy: -148.688349 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -47.375 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: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -610.178187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.178187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.538047 (E_RNA) where: Base-Base interactions energy: -444.355 where: short stacking energy: -172.755 Base-Backbone interact. energy: -0.001 local terms energy: -166.182573 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.917 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: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -621.467293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.467293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.526101 (E_RNA) where: Base-Base interactions energy: -444.953 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.006 local terms energy: -176.567499 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -50.793 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: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -595.466307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.466307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.602262 (E_RNA) where: Base-Base interactions energy: -435.684 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.240 local terms energy: -159.678399 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -52.781 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: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -585.917807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.917807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.296541 (E_RNA) where: Base-Base interactions energy: -431.356 where: short stacking energy: -167.941 Base-Backbone interact. energy: 0.103 local terms energy: -155.043924 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -48.969 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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -591.317559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.317559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.523741 (E_RNA) where: Base-Base interactions energy: -435.303 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.001 local terms energy: -156.264466 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -579.272399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.272399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.664501 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.000 local terms energy: -156.913597 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -48.630 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -558.209118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.209118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.444179 (E_RNA) where: Base-Base interactions energy: -419.293 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.014 local terms energy: -139.137439 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -47.625 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: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -556.909683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.909683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.157422 (E_RNA) where: Base-Base interactions energy: -414.806 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.006 local terms energy: -142.345381 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.182 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: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -550.478713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.478713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.705302 (E_RNA) where: Base-Base interactions energy: -406.357 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.010 local terms energy: -144.338276 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -48.942 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: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -553.545967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.545967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721108 (E_RNA) where: Base-Base interactions energy: -413.551 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.005 local terms energy: -140.164650 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -49.194 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: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -604.597014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.597014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.861604 (E_RNA) where: Base-Base interactions energy: -443.766 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.002 local terms energy: -161.746295 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -608.684568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.684568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.831959 (E_RNA) where: Base-Base interactions energy: -436.350 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.001 local terms energy: -172.480380 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -51.557 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: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -604.929050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.929050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.095843 (E_RNA) where: Base-Base interactions energy: -439.098 where: short stacking energy: -171.408 Base-Backbone interact. energy: -0.001 local terms energy: -165.997318 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -50.960 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: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -587.377109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.377109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.536257 (E_RNA) where: Base-Base interactions energy: -428.228 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.001 local terms energy: -159.306903 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -48.906 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: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -588.933610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.933610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.248153 (E_RNA) where: Base-Base interactions energy: -432.943 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.019 local terms energy: -156.286661 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.785 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: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -567.841656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.841656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.199537 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.008 local terms energy: -147.750814 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -47.532 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: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -569.788381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.788381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.089810 (E_RNA) where: Base-Base interactions energy: -422.199 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.042 local terms energy: -149.391903 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -576.088807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.088807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.241281 (E_RNA) where: Base-Base interactions energy: -422.650 where: short stacking energy: -157.358 Base-Backbone interact. energy: -0.003 local terms energy: -153.588340 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -48.126 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: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -547.687651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.687651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.246449 (E_RNA) where: Base-Base interactions energy: -395.329 where: short stacking energy: -148.190 Base-Backbone interact. energy: -0.060 local terms energy: -152.857647 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -45.230 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: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -557.069479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.069479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.559320 (E_RNA) where: Base-Base interactions energy: -414.070 where: short stacking energy: -154.998 Base-Backbone interact. energy: -0.006 local terms energy: -143.483343 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -48.248 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: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -606.339641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.339641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.383293 (E_RNA) where: Base-Base interactions energy: -440.024 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.001 local terms energy: -166.358379 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -51.145 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: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -596.108252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.108252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.391452 (E_RNA) where: Base-Base interactions energy: -440.378 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.014 local terms energy: -155.999506 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -50.835 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: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -591.950817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.950817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.304063 (E_RNA) where: Base-Base interactions energy: -441.530 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.001 local terms energy: -151.657222 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -598.863390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.863390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.942451 (E_RNA) where: Base-Base interactions energy: -438.743 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.253 local terms energy: -159.946229 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -51.563 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: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -582.652054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.652054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.970565 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -167.942 Base-Backbone interact. energy: 0.856 local terms energy: -153.231552 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -47.877 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: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -575.929589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.929589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.433938 (E_RNA) where: Base-Base interactions energy: -427.062 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.156 local terms energy: -149.216082 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -47.726 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: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -567.545381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.545381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.379662 (E_RNA) where: Base-Base interactions energy: -417.649 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.002 local terms energy: -150.729386 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -556.791525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.791525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.171219 (E_RNA) where: Base-Base interactions energy: -420.797 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.001 local terms energy: -136.373161 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -49.491 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: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -556.792846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.792846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.285663 (E_RNA) where: Base-Base interactions energy: -424.922 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.001 local terms energy: -132.362654 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -48.408 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: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -545.142604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.142604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.428711 (E_RNA) where: Base-Base interactions energy: -405.196 where: short stacking energy: -152.269 Base-Backbone interact. energy: -0.002 local terms energy: -140.231171 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -48.128 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: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -605.790967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.790967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.942659 (E_RNA) where: Base-Base interactions energy: -442.400 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.000 local terms energy: -164.228469 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -601.812870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.812870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.897971 (E_RNA) where: Base-Base interactions energy: -441.544 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.002 local terms energy: -160.352506 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -48.571 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: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -588.972554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.972554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.027202 (E_RNA) where: Base-Base interactions energy: -430.240 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.001 local terms energy: -159.507233 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -584.518016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.518016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.806745 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.001 local terms energy: -155.527915 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -49.156 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: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -586.957442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.957442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.031266 (E_RNA) where: Base-Base interactions energy: -432.653 where: short stacking energy: -164.994 Base-Backbone interact. energy: 0.771 local terms energy: -155.149063 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -51.025 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: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -571.795897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.795897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.955502 (E_RNA) where: Base-Base interactions energy: -421.947 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.089 local terms energy: -149.919960 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -48.676 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: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -577.079141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.079141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.482752 (E_RNA) where: Base-Base interactions energy: -426.431 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.013 local terms energy: -151.038247 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -47.121 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: 291 Temperature: 1.250000 Total energy: -574.567826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.567826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.015129 (E_RNA) where: Base-Base interactions energy: -420.100 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.003 local terms energy: -154.912118 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -50.693 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: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -552.563410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.563410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.739487 (E_RNA) where: Base-Base interactions energy: -410.946 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.004 local terms energy: -141.789095 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -46.456 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: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -537.398074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.398074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.041156 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.019 local terms energy: -131.453147 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -46.981 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: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -614.663226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.663226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.877213 (E_RNA) where: Base-Base interactions energy: -444.987 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.003 local terms energy: -169.887358 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -51.707 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: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -599.399965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.399965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.785702 (E_RNA) where: Base-Base interactions energy: -437.398 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.043 local terms energy: -162.344668 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -51.611 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: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -596.504785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.504785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.822279 (E_RNA) where: Base-Base interactions energy: -436.363 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.007 local terms energy: -160.452913 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -50.630 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: 292 Temperature: 1.050000 Total energy: -582.687098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.687098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.698328 (E_RNA) where: Base-Base interactions energy: -426.541 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.000 local terms energy: -156.383135 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -587.276738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.276738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.632514 (E_RNA) where: Base-Base interactions energy: -433.066 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.002 local terms energy: -154.564710 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -52.133 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: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -582.513431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.513431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.812739 (E_RNA) where: Base-Base interactions energy: -428.194 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.004 local terms energy: -154.614021 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -49.575 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: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -576.733423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.733423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.150970 (E_RNA) where: Base-Base interactions energy: -430.466 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.023 local terms energy: -146.662660 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -51.434 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: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -559.697465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.697465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.902117 (E_RNA) where: Base-Base interactions energy: -424.105 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.001 local terms energy: -135.796257 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -46.081 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: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -546.981429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.981429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.060961 (E_RNA) where: Base-Base interactions energy: -410.865 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.003 local terms energy: -136.192968 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -48.181 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: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -551.881188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.881188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.359057 (E_RNA) where: Base-Base interactions energy: -415.183 where: short stacking energy: -157.016 Base-Backbone interact. energy: -0.003 local terms energy: -137.717814 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -609.818215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.818215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.086683 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.001 local terms energy: -171.608539 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -50.395 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: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -593.571864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.670678 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.042 local terms energy: -165.325621 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -48.219 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: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -596.646400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.646400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.821119 (E_RNA) where: Base-Base interactions energy: -436.061 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.006 local terms energy: -160.753899 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.861 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: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -588.414136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.414136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.954311 (E_RNA) where: Base-Base interactions energy: -430.203 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.238 local terms energy: -158.512447 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -50.731 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: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -580.992880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.992880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.388946 (E_RNA) where: Base-Base interactions energy: -430.695 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.042 local terms energy: -150.652232 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -49.497 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: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -581.990964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.990964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.587767 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.002 local terms energy: -155.911418 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.197 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: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -574.753600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.753600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.269506 (E_RNA) where: Base-Base interactions energy: -428.400 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.006 local terms energy: -146.863210 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -46.549 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: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -560.671962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.671962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.935696 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.576 local terms energy: -142.264765 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -47.433 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: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -546.628931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.628931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.287041 (E_RNA) where: Base-Base interactions energy: -400.515 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.214 local terms energy: -146.558022 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -46.809 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: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -553.484825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.484825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.942448 (E_RNA) where: Base-Base interactions energy: -415.309 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.034 local terms energy: -139.332119 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -610.758989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.758989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.962532 (E_RNA) where: Base-Base interactions energy: -438.810 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.290 local terms energy: -171.862672 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -49.977 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: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -609.143662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.143662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.314789 (E_RNA) where: Base-Base interactions energy: -444.820 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.010 local terms energy: -164.484788 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -51.055 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: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -595.614018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.614018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.068739 (E_RNA) where: Base-Base interactions energy: -436.657 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.001 local terms energy: -159.411004 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.584 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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -593.228626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.228626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.842965 (E_RNA) where: Base-Base interactions energy: -433.269 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.001 local terms energy: -160.572759 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.418 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: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -588.359277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.359277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.454350 (E_RNA) where: Base-Base interactions energy: -429.123 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.004 local terms energy: -159.327300 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.131 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: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -573.343627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.343627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.628983 (E_RNA) where: Base-Base interactions energy: -420.379 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.000 local terms energy: -153.249587 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -47.801 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: 294 Temperature: 1.200000 Total energy: -574.174624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.174624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.482017 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.059 local terms energy: -148.709799 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -48.436 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: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -567.403799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.403799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.672240 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -155.014 Base-Backbone interact. energy: -0.000 local terms energy: -144.272635 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -46.435 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: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -556.232011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.232011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.538308 (E_RNA) where: Base-Base interactions energy: -410.482 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.003 local terms energy: -146.781708 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -537.966944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.966944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.038190 (E_RNA) where: Base-Base interactions energy: -403.821 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.016 local terms energy: -135.201455 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -48.097 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: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -617.276207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.276207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.365921 (E_RNA) where: Base-Base interactions energy: -446.454 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.122 local terms energy: -170.790355 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -52.122 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: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -606.615716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.615716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.797878 (E_RNA) where: Base-Base interactions energy: -438.893 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.001 local terms energy: -167.903376 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -48.923 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: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -596.017685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.017685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.442917 (E_RNA) where: Base-Base interactions energy: -434.956 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.002 local terms energy: -161.526057 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -592.028168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.028168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.303397 (E_RNA) where: Base-Base interactions energy: -430.211 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.000 local terms energy: -162.091869 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -47.978 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: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -579.955313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.955313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.304330 (E_RNA) where: Base-Base interactions energy: -435.588 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.003 local terms energy: -144.713165 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -50.141 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: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -586.440226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.440226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.530684 (E_RNA) where: Base-Base interactions energy: -428.858 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.007 local terms energy: -157.665791 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -48.726 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: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -574.274219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.274219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.850254 (E_RNA) where: Base-Base interactions energy: -421.740 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.001 local terms energy: -153.109431 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -50.533 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: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -559.311695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.311695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.931679 (E_RNA) where: Base-Base interactions energy: -411.043 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.577 local terms energy: -148.310944 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.992 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: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -534.590547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.590547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.969574 (E_RNA) where: Base-Base interactions energy: -397.377 where: short stacking energy: -147.968 Base-Backbone interact. energy: -0.009 local terms energy: -137.583095 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -42.607 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: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -541.055979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.055979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.449290 (E_RNA) where: Base-Base interactions energy: -405.793 where: short stacking energy: -154.257 Base-Backbone interact. energy: -0.003 local terms energy: -135.653347 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -44.917 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: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -616.141022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.141022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.231871 (E_RNA) where: Base-Base interactions energy: -448.240 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.239 local terms energy: -167.753017 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -53.005 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: 296 Temperature: 0.950000 Total energy: -603.701632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.701632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.822508 (E_RNA) where: Base-Base interactions energy: -442.628 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.413 local terms energy: -161.231799 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -595.771369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.771369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.138117 (E_RNA) where: Base-Base interactions energy: -435.813 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.001 local terms energy: -160.323704 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -50.759 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: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -597.808365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.808365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.953251 (E_RNA) where: Base-Base interactions energy: -442.586 where: short stacking energy: -165.128 Base-Backbone interact. energy: 0.752 local terms energy: -156.119648 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -51.338 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: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -577.821548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.821548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.957764 (E_RNA) where: Base-Base interactions energy: -433.161 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.008 local terms energy: -144.789230 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -48.696 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: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -574.016312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.016312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.562264 (E_RNA) where: Base-Base interactions energy: -430.846 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.162 local terms energy: -143.554707 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -49.321 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: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -571.945487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.945487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.484870 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.003 local terms energy: -149.750200 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -562.172921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.172921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.430265 (E_RNA) where: Base-Base interactions energy: -420.574 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.004 local terms energy: -141.852456 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -49.052 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: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -549.251892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.251892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.499365 (E_RNA) where: Base-Base interactions energy: -401.311 where: short stacking energy: -146.526 Base-Backbone interact. energy: -0.002 local terms energy: -148.186283 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -47.204 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: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -546.074708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.074708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.546749 (E_RNA) where: Base-Base interactions energy: -414.339 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.700 local terms energy: -131.507862 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -11.173 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -50.620 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: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -609.916194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.916194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.984766 (E_RNA) where: Base-Base interactions energy: -447.656 where: short stacking energy: -174.850 Base-Backbone interact. energy: -0.000 local terms energy: -162.328503 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.079 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: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -604.729831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.729831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.023408 (E_RNA) where: Base-Base interactions energy: -446.780 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.002 local terms energy: -158.360251 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -604.118982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.118982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.369902 (E_RNA) where: Base-Base interactions energy: -441.762 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.001 local terms energy: -162.960399 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -591.193591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.193591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.403625 (E_RNA) where: Base-Base interactions energy: -432.774 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.019 local terms energy: -158.610944 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -52.378 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: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -585.247315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.247315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.650215 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.280 local terms energy: -151.180827 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -49.683 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: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -584.254481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.254481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.576761 (E_RNA) where: Base-Base interactions energy: -433.534 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.588 local terms energy: -150.454451 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -50.545 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: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -576.585667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.585667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.917763 (E_RNA) where: Base-Base interactions energy: -420.664 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.000 local terms energy: -156.253684 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -51.384 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: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -557.358239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.358239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.635602 (E_RNA) where: Base-Base interactions energy: -409.293 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.252 local terms energy: -148.090564 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -46.459 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: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -556.503303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.503303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.593743 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.007 local terms energy: -126.518229 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -46.804 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: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -556.906157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.906157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.591175 (E_RNA) where: Base-Base interactions energy: -417.036 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.421 local terms energy: -140.133900 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -48.385 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: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -611.691119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.691119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.908849 (E_RNA) where: Base-Base interactions energy: -440.356 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.000 local terms energy: -171.552175 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -50.216 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: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -601.367569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.367569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.707115 (E_RNA) where: Base-Base interactions energy: -444.555 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.003 local terms energy: -157.796961 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -594.313379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.313379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.788714 (E_RNA) where: Base-Base interactions energy: -436.193 where: short stacking energy: -165.544 Base-Backbone interact. energy: 0.067 local terms energy: -158.662693 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -49.824 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -590.960663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.960663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.154633 (E_RNA) where: Base-Base interactions energy: -436.217 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.012 local terms energy: -154.925758 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -50.201 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: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -578.459136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.459136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.901952 (E_RNA) where: Base-Base interactions energy: -428.409 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.001 local terms energy: -150.762585 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -580.079923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.079923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.263779 (E_RNA) where: Base-Base interactions energy: -429.400 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.002 local terms energy: -150.862218 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -49.596 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: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -572.500953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.500953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.604944 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -155.163 Base-Backbone interact. energy: -0.000 local terms energy: -155.873382 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -47.602 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: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -569.778274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.778274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.935533 (E_RNA) where: Base-Base interactions energy: -416.592 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.238 local terms energy: -153.356919 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -561.696437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.696437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.938625 (E_RNA) where: Base-Base interactions energy: -418.170 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.001 local terms energy: -143.767542 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -46.585 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: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -549.924323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.924323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.363200 (E_RNA) where: Base-Base interactions energy: -412.540 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.153 local terms energy: -137.669929 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -47.596 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: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -621.996817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.996817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.070022 (E_RNA) where: Base-Base interactions energy: -457.839 where: short stacking energy: -178.323 Base-Backbone interact. energy: -0.004 local terms energy: -164.227295 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -51.220 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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -600.359241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.359241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.471377 (E_RNA) where: Base-Base interactions energy: -442.783 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.002 local terms energy: -158.204555 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -601.184581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.184581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.719624 (E_RNA) where: Base-Base interactions energy: -444.759 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.008 local terms energy: -156.952760 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -50.511 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: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -592.653329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.653329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.751860 (E_RNA) where: Base-Base interactions energy: -435.418 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.001 local terms energy: -157.333094 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -48.952 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: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -576.023090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.023090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.464203 (E_RNA) where: Base-Base interactions energy: -429.440 where: short stacking energy: -164.261 Base-Backbone interact. energy: 0.467 local terms energy: -147.490637 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -48.572 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: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -571.828584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.828584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.165023 (E_RNA) where: Base-Base interactions energy: -419.601 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.126 local terms energy: -152.437749 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -51.765 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: 299 Temperature: 1.200000 Total energy: -564.807150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.807150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.129634 (E_RNA) where: Base-Base interactions energy: -415.934 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.001 local terms energy: -149.194888 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -44.943 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: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -563.368746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.368746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.006188 (E_RNA) where: Base-Base interactions energy: -416.770 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.023 local terms energy: -147.212868 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -49.353 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: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -566.851833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.851833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.260633 (E_RNA) where: Base-Base interactions energy: -407.539 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.001 local terms energy: -159.720813 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -50.552 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: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -531.594214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.594214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.992045 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -145.399 Base-Backbone interact. energy: -0.242 local terms energy: -140.422144 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -46.378 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: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -603.722732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.722732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.016827 (E_RNA) where: Base-Base interactions energy: -448.054 where: short stacking energy: -173.174 Base-Backbone interact. energy: -0.043 local terms energy: -155.920528 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -51.982 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: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -599.457403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.457403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.564699 (E_RNA) where: Base-Base interactions energy: -443.515 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.004 local terms energy: -156.045964 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -51.064 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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -599.548764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.548764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.828919 (E_RNA) where: Base-Base interactions energy: -430.185 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.001 local terms energy: -169.763976 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -595.820245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.820245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.114475 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.041 local terms energy: -159.622179 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -49.580 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: 300 Temperature: 1.100000 Total energy: -573.813124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.813124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.864175 (E_RNA) where: Base-Base interactions energy: -423.824 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.000 local terms energy: -150.039520 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.259 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: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -572.977462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.977462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.407829 (E_RNA) where: Base-Base interactions energy: -418.405 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.001 local terms energy: -155.001643 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -49.714 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: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -576.476831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.476831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.831650 (E_RNA) where: Base-Base interactions energy: -416.056 where: short stacking energy: -157.174 Base-Backbone interact. energy: -0.004 local terms energy: -160.771102 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.827 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: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -563.912900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.912900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.306931 (E_RNA) where: Base-Base interactions energy: -425.200 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.042 local terms energy: -139.065190 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -46.050 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: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -539.077465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.077465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.422700 (E_RNA) where: Base-Base interactions energy: -392.300 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.763 local terms energy: -146.359341 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -49.123 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: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -549.110117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.110117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.545510 (E_RNA) where: Base-Base interactions energy: -409.148 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.001 local terms energy: -140.396113 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -46.720 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: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -603.330658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.330658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.458094 (E_RNA) where: Base-Base interactions energy: -444.159 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.001 local terms energy: -159.298026 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -49.813 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: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -605.550022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.550022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.083350 (E_RNA) where: Base-Base interactions energy: -440.091 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.591 local terms energy: -165.401490 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -51.806 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: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -597.496769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.496769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.749779 (E_RNA) where: Base-Base interactions energy: -432.570 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.003 local terms energy: -165.177005 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -51.947 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: 301 Temperature: 1.050000 Total energy: -576.348651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.348651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.649739 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.238 local terms energy: -147.703587 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -49.924 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: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -587.907266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.907266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.957291 (E_RNA) where: Base-Base interactions energy: -438.690 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.041 local terms energy: -149.225827 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -51.570 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: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -569.896703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.896703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.284999 (E_RNA) where: Base-Base interactions energy: -421.267 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.003 local terms energy: -150.566437 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -563.602187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.602187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.712664 (E_RNA) where: Base-Base interactions energy: -423.208 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.002 local terms energy: -143.513683 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -555.715496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.715496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.372270 (E_RNA) where: Base-Base interactions energy: -399.458 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.001 local terms energy: -156.913542 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.687 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: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -564.423932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.423932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.618735 (E_RNA) where: Base-Base interactions energy: -425.162 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.009 local terms energy: -139.448196 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -50.650 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: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -539.315969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.315969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.014948 (E_RNA) where: Base-Base interactions energy: -400.493 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.022 local terms energy: -140.599386 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -614.497695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.497695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.612232 (E_RNA) where: Base-Base interactions energy: -441.949 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.005 local terms energy: -172.658075 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -53.183 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: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -607.536576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.536576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.657750 (E_RNA) where: Base-Base interactions energy: -436.838 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.000 local terms energy: -170.819147 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -50.482 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: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -596.768096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.768096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.279877 (E_RNA) where: Base-Base interactions energy: -429.872 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.002 local terms energy: -167.406233 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -48.671 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: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -581.947451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.947451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.439711 (E_RNA) where: Base-Base interactions energy: -424.381 where: short stacking energy: -160.426 Base-Backbone interact. energy: 0.811 local terms energy: -158.869853 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -48.014 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: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -593.045077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.045077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.342536 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.134 local terms energy: -158.294629 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -48.090 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: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -570.189226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.189226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.303733 (E_RNA) where: Base-Base interactions energy: -421.126 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.012 local terms energy: -149.166025 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -48.424 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: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -563.436948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.436948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.752064 (E_RNA) where: Base-Base interactions energy: -423.392 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.001 local terms energy: -143.996263 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.638 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -551.116382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.116382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.687390 (E_RNA) where: Base-Base interactions energy: -413.145 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.001 local terms energy: -138.541235 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -48.639 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: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -575.313149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.313149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.984040 (E_RNA) where: Base-Base interactions energy: -433.233 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.002 local terms energy: -142.748629 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -47.057 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: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -558.580266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.580266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.046164 (E_RNA) where: Base-Base interactions energy: -415.859 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.490 local terms energy: -143.275881 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -611.885006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.885006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.100821 (E_RNA) where: Base-Base interactions energy: -437.116 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.013 local terms energy: -175.034827 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -604.069467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.069467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.269741 (E_RNA) where: Base-Base interactions energy: -437.787 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.000 local terms energy: -166.481988 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -51.806 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: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -600.857106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.857106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.106728 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.000 local terms energy: -162.963918 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -49.362 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: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -588.061889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.061889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.192470 (E_RNA) where: Base-Base interactions energy: -431.284 where: short stacking energy: -167.046 Base-Backbone interact. energy: -0.001 local terms energy: -157.635520 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -564.546170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.546170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.886616 (E_RNA) where: Base-Base interactions energy: -415.952 where: short stacking energy: -150.608 Base-Backbone interact. energy: -0.003 local terms energy: -148.931416 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -45.917 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: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -580.386691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.386691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.487385 (E_RNA) where: Base-Base interactions energy: -429.795 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.005 local terms energy: -151.244685 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -577.556662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.556662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.665563 (E_RNA) where: Base-Base interactions energy: -429.535 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.001 local terms energy: -148.292721 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -563.635368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.635368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.787587 (E_RNA) where: Base-Base interactions energy: -415.155 where: short stacking energy: -156.504 Base-Backbone interact. energy: -0.001 local terms energy: -148.631361 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.170 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: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -535.936556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.936556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.100259 (E_RNA) where: Base-Base interactions energy: -395.781 where: short stacking energy: -149.961 Base-Backbone interact. energy: -0.044 local terms energy: -141.275441 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -44.129 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: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -553.835992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.835992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.644274 (E_RNA) where: Base-Base interactions energy: -412.422 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.002 local terms energy: -142.508401 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -610.136018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.136018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.396140 (E_RNA) where: Base-Base interactions energy: -440.715 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.157 local terms energy: -169.524899 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -52.026 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: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -610.570801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.570801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.684512 (E_RNA) where: Base-Base interactions energy: -443.004 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.002 local terms energy: -167.679386 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -48.824 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: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -601.080403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.080403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.156212 (E_RNA) where: Base-Base interactions energy: -439.064 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.001 local terms energy: -162.091436 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -50.000 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: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -594.271443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.271443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.720838 (E_RNA) where: Base-Base interactions energy: -428.230 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.001 local terms energy: -166.490128 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.621 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: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -592.411739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.411739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.516866 (E_RNA) where: Base-Base interactions energy: -441.458 where: short stacking energy: -169.903 Base-Backbone interact. energy: -0.005 local terms energy: -151.053963 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -50.071 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: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -566.200736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.200736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.720187 (E_RNA) where: Base-Base interactions energy: -415.326 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.631 local terms energy: -150.762703 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -47.688 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: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -562.764013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.764013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.074803 (E_RNA) where: Base-Base interactions energy: -426.746 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.002 local terms energy: -136.326350 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.432 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: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -555.718303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.718303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.243488 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.003 local terms energy: -137.290695 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -44.932 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -556.049157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.049157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.104811 (E_RNA) where: Base-Base interactions energy: -412.658 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.002 local terms energy: -143.444388 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -51.717 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: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -541.881933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.881933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.539492 (E_RNA) where: Base-Base interactions energy: -397.651 where: short stacking energy: -147.378 Base-Backbone interact. energy: -0.001 local terms energy: -145.106538 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -616.017704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.017704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.207417 (E_RNA) where: Base-Base interactions energy: -447.259 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.240 local terms energy: -168.708680 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -49.892 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: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -599.337281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.337281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.407593 (E_RNA) where: Base-Base interactions energy: -433.802 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.000 local terms energy: -165.605395 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.252 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: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -595.079581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.079581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.330158 (E_RNA) where: Base-Base interactions energy: -428.169 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.001 local terms energy: -167.160397 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -51.809 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -592.711479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.711479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.157722 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.001 local terms energy: -163.560139 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -48.479 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: 305 Temperature: 1.100000 Total energy: -590.770318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.770318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.213695 (E_RNA) where: Base-Base interactions energy: -436.348 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.001 local terms energy: -155.993569 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -580.285366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.285366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.730844 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.008 local terms energy: -153.072428 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -49.004 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: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -554.703139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.703139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.056026 (E_RNA) where: Base-Base interactions energy: -418.401 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.149 local terms energy: -136.506172 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -47.492 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: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -562.773126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.773126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.178693 (E_RNA) where: Base-Base interactions energy: -423.384 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.003 local terms energy: -139.791995 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -48.732 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: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -538.362897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.362897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.114005 (E_RNA) where: Base-Base interactions energy: -407.984 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.004 local terms energy: -131.125943 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -45.791 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: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -544.308079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.308079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.784455 (E_RNA) where: Base-Base interactions energy: -414.708 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.004 local terms energy: -130.073017 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -45.662 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: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -613.041701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.041701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.150123 (E_RNA) where: Base-Base interactions energy: -443.171 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.003 local terms energy: -169.976746 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -52.247 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: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -604.517639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.517639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.551338 (E_RNA) where: Base-Base interactions energy: -446.226 where: short stacking energy: -172.879 Base-Backbone interact. energy: -0.008 local terms energy: -158.317541 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -51.196 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: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -606.797672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.797672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.863467 (E_RNA) where: Base-Base interactions energy: -446.508 where: short stacking energy: -172.025 Base-Backbone interact. energy: -0.001 local terms energy: -160.650586 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -598.371237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.371237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.525946 (E_RNA) where: Base-Base interactions energy: -441.557 where: short stacking energy: -172.287 Base-Backbone interact. energy: -0.002 local terms energy: -156.967877 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -51.904 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: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -587.962003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.962003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.604758 (E_RNA) where: Base-Base interactions energy: -431.899 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.187 local terms energy: -156.519117 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -52.141 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: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -574.011187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.011187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.256317 (E_RNA) where: Base-Base interactions energy: -432.479 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.633 local terms energy: -141.276389 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -563.278270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.278270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.705864 (E_RNA) where: Base-Base interactions energy: -418.963 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.167 local terms energy: -144.575869 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -48.150 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: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -544.037272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.037272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.205728 (E_RNA) where: Base-Base interactions energy: -406.895 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.306 local terms energy: -137.004837 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -42.044 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: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -550.753638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.753638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.862116 (E_RNA) where: Base-Base interactions energy: -418.275 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.002 local terms energy: -132.584847 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -48.941 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: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -543.740623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.740623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.404932 (E_RNA) where: Base-Base interactions energy: -396.361 where: short stacking energy: -152.786 Base-Backbone interact. energy: -0.041 local terms energy: -148.002836 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -49.383 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: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -612.412137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.412137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.676836 (E_RNA) where: Base-Base interactions energy: -443.506 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.000 local terms energy: -169.170714 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -53.592 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: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -603.365673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.365673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.441884 (E_RNA) where: Base-Base interactions energy: -447.813 where: short stacking energy: -173.478 Base-Backbone interact. energy: -0.001 local terms energy: -155.627895 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -48.020 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: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -599.978019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.978019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.237750 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.128 local terms energy: -167.168743 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.365 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -593.620940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.620940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.971170 (E_RNA) where: Base-Base interactions energy: -435.722 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.001 local terms energy: -158.247280 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.205 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: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -586.266105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.266105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.763971 (E_RNA) where: Base-Base interactions energy: -428.843 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.005 local terms energy: -157.916342 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -48.084 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: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -565.675578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.675578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.882415 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.009 local terms energy: -148.486953 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -47.263 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: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -575.869522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.869522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.067646 (E_RNA) where: Base-Base interactions energy: -421.276 where: short stacking energy: -160.010 Base-Backbone interact. energy: 1.780 local terms energy: -156.571578 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -49.769 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: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -552.035884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.035884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.346095 (E_RNA) where: Base-Base interactions energy: -412.822 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.001 local terms energy: -139.522754 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -44.423 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: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -536.564625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.564625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.149050 (E_RNA) where: Base-Base interactions energy: -402.693 where: short stacking energy: -150.453 Base-Backbone interact. energy: -0.001 local terms energy: -134.455292 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -48.894 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: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -547.394606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.394606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.962070 (E_RNA) where: Base-Base interactions energy: -412.718 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.294 local terms energy: -134.950565 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -44.399 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: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -604.349231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.349231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.590431 (E_RNA) where: Base-Base interactions energy: -444.756 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.035 local terms energy: -159.800065 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -51.342 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: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -608.346911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.346911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.744488 (E_RNA) where: Base-Base interactions energy: -441.317 where: short stacking energy: -174.849 Base-Backbone interact. energy: -0.156 local terms energy: -167.270602 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -52.650 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: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -600.646177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.646177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.961252 (E_RNA) where: Base-Base interactions energy: -434.968 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.000 local terms energy: -167.862174 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -591.506817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.506817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.861483 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.238 local terms energy: -157.615373 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -50.039 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: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -574.547342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.547342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.660970 (E_RNA) where: Base-Base interactions energy: -425.291 where: short stacking energy: -158.234 Base-Backbone interact. energy: 0.935 local terms energy: -150.460973 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -569.295051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.295051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.959509 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.046 local terms energy: -144.041230 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -47.272 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: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -575.188740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.188740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.322747 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.000 local terms energy: -155.002644 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -49.474 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: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -555.808878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.808878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.958485 (E_RNA) where: Base-Base interactions energy: -415.505 where: short stacking energy: -159.974 Base-Backbone interact. energy: -0.019 local terms energy: -140.433780 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -47.788 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: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -556.009839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.009839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.594565 (E_RNA) where: Base-Base interactions energy: -407.848 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.002 local terms energy: -148.745004 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -48.046 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: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -536.448518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.448518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.541360 (E_RNA) where: Base-Base interactions energy: -392.168 where: short stacking energy: -144.999 Base-Backbone interact. energy: -0.001 local terms energy: -144.372634 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -47.555 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: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -611.925667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.925667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.370002 (E_RNA) where: Base-Base interactions energy: -452.029 where: short stacking energy: -176.158 Base-Backbone interact. energy: -0.125 local terms energy: -160.216538 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -50.014 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: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -602.625987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.625987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.678240 (E_RNA) where: Base-Base interactions energy: -435.345 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.009 local terms energy: -167.324358 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -49.996 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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -600.033778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.033778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.377950 (E_RNA) where: Base-Base interactions energy: -441.893 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.044 local terms energy: -158.441314 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -51.421 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: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -600.396236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.396236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.755875 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.002 local terms energy: -169.592673 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -48.108 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: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -570.015690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.015690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.212905 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.003 local terms energy: -144.958226 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -46.236 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: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -579.251300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.251300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.730628 (E_RNA) where: Base-Base interactions energy: -424.570 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.012 local terms energy: -155.149131 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -51.058 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: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -568.303161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.303161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.686174 (E_RNA) where: Base-Base interactions energy: -410.770 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.607 local terms energy: -157.309065 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.364 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: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -561.088600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.088600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.574552 (E_RNA) where: Base-Base interactions energy: -416.654 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.001 local terms energy: -144.919436 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.830 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: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -556.588368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.588368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.972366 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.123 local terms energy: -146.127931 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -48.847 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: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -545.078129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.078129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.167463 (E_RNA) where: Base-Base interactions energy: -418.521 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.004 local terms energy: -126.642341 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -48.056 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: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -606.984391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.984391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.091652 (E_RNA) where: Base-Base interactions energy: -446.071 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.000 local terms energy: -161.020508 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -50.397 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: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -607.569692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.569692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.622299 (E_RNA) where: Base-Base interactions energy: -448.974 where: short stacking energy: -173.748 Base-Backbone interact. energy: -0.000 local terms energy: -158.822734 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -604.504358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.504358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.597934 (E_RNA) where: Base-Base interactions energy: -443.574 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.003 local terms energy: -161.020888 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -52.518 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: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -599.974811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.974811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.062213 (E_RNA) where: Base-Base interactions energy: -435.583 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.000 local terms energy: -164.479032 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -49.164 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: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -591.975017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.975017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.084810 (E_RNA) where: Base-Base interactions energy: -423.654 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.004 local terms energy: -168.427029 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -49.641 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: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -561.865496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.865496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.284969 (E_RNA) where: Base-Base interactions energy: -416.941 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.418 local terms energy: -145.056923 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -560.059559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.059559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.574643 (E_RNA) where: Base-Base interactions energy: -413.452 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.005 local terms energy: -147.117741 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -48.249 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: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -558.670670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.670670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.393361 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.002 local terms energy: -149.948105 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -47.223 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: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -556.766649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.766649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.049746 (E_RNA) where: Base-Base interactions energy: -414.997 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.240 local terms energy: -141.811925 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -48.672 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: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -542.662007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.662007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.996151 (E_RNA) where: Base-Base interactions energy: -413.908 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.013 local terms energy: -129.074700 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -47.110 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: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -609.641931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.641931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.970812 (E_RNA) where: Base-Base interactions energy: -438.887 where: short stacking energy: -172.170 Base-Backbone interact. energy: -0.008 local terms energy: -171.076270 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -49.892 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: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -601.635238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.635238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.923696 (E_RNA) where: Base-Base interactions energy: -440.589 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.239 local terms energy: -161.095789 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -51.062 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: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -598.981505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.981505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.056379 (E_RNA) where: Base-Base interactions energy: -440.364 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.002 local terms energy: -158.690690 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.093 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: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -584.946551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.946551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.421563 (E_RNA) where: Base-Base interactions energy: -432.328 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.124 local terms energy: -152.969718 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -51.042 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: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -595.046313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.046313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.425937 (E_RNA) where: Base-Base interactions energy: -439.986 where: short stacking energy: -172.091 Base-Backbone interact. energy: -0.310 local terms energy: -155.448899 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -572.780841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.780841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.948639 (E_RNA) where: Base-Base interactions energy: -438.161 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.239 local terms energy: -135.617225 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -558.503813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.503813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.747520 (E_RNA) where: Base-Base interactions energy: -422.995 where: short stacking energy: -159.847 Base-Backbone interact. energy: 0.135 local terms energy: -137.098347 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -558.139305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.139305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.647539 (E_RNA) where: Base-Base interactions energy: -421.536 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.004 local terms energy: -137.107037 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -49.081 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: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -572.676369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.676369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.057465 (E_RNA) where: Base-Base interactions energy: -417.681 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.159 local terms energy: -155.217767 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -52.460 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: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -558.112617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.112617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.647032 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.002 local terms energy: -143.765038 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -612.182972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.182972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.301337 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.001 local terms energy: -172.712247 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -52.364 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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -606.837300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.837300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.011222 (E_RNA) where: Base-Base interactions energy: -441.148 where: short stacking energy: -172.157 Base-Backbone interact. energy: -0.630 local terms energy: -165.356559 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -597.874381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.874381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.035744 (E_RNA) where: Base-Base interactions energy: -429.428 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.006 local terms energy: -168.601750 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -49.105 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: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -590.648017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.648017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.698158 (E_RNA) where: Base-Base interactions energy: -431.667 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.006 local terms energy: -159.024661 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -49.205 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: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -590.893137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.893137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.028468 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.165 local terms energy: -162.317669 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.256 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: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -583.672126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.672126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.144933 (E_RNA) where: Base-Base interactions energy: -426.502 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.002 local terms energy: -157.641633 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -49.886 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: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -559.632727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.632727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.848535 (E_RNA) where: Base-Base interactions energy: -422.810 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.055 local terms energy: -138.479605 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -557.684888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.684888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.092750 (E_RNA) where: Base-Base interactions energy: -413.806 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.002 local terms energy: -144.284353 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -47.880 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: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -562.859445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.859445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.032047 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -151.969 Base-Backbone interact. energy: -0.001 local terms energy: -154.565925 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -564.665249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.665249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.038137 (E_RNA) where: Base-Base interactions energy: -419.624 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.067 local terms energy: -145.346714 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -48.492 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: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -607.613038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.613038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.923482 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -169.722 Base-Backbone interact. energy: -0.042 local terms energy: -171.053079 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.778 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: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -601.661178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.661178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.847455 (E_RNA) where: Base-Base interactions energy: -446.944 where: short stacking energy: -173.485 Base-Backbone interact. energy: -0.044 local terms energy: -154.859073 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -50.089 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: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -594.750010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.750010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.958123 (E_RNA) where: Base-Base interactions energy: -438.179 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.002 local terms energy: -156.776657 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -50.290 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: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -591.090651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.090651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.271027 (E_RNA) where: Base-Base interactions energy: -432.257 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.006 local terms energy: -159.008408 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -50.558 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: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -588.521897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.521897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.181308 (E_RNA) where: Base-Base interactions energy: -429.098 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.001 local terms energy: -160.081850 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -51.722 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: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -581.522105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.522105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.031857 (E_RNA) where: Base-Base interactions energy: -436.577 where: short stacking energy: -173.436 Base-Backbone interact. energy: -0.003 local terms energy: -145.451839 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -49.025 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: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -554.448502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.448502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.693552 (E_RNA) where: Base-Base interactions energy: -411.312 where: short stacking energy: -153.895 Base-Backbone interact. energy: -0.001 local terms energy: -146.715992 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -564.261884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.261884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.381193 (E_RNA) where: Base-Base interactions energy: -427.324 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.004 local terms energy: -137.053594 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -48.919 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: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -563.298759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.298759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.820889 (E_RNA) where: Base-Base interactions energy: -417.366 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.245 local terms energy: -146.692832 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -543.144312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.144312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.292360 (E_RNA) where: Base-Base interactions energy: -407.370 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.290 local terms energy: -135.632274 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -49.952 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: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -609.866406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.866406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.176779 (E_RNA) where: Base-Base interactions energy: -442.861 where: short stacking energy: -171.734 Base-Backbone interact. energy: -0.011 local terms energy: -167.304587 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -52.090 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: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -599.290988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.290988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.597927 (E_RNA) where: Base-Base interactions energy: -431.158 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.000 local terms energy: -168.440076 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -48.728 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: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -603.202296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.202296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.386280 (E_RNA) where: Base-Base interactions energy: -440.740 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.041 local terms energy: -162.605175 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -51.437 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: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -598.455157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.455157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.628810 (E_RNA) where: Base-Base interactions energy: -437.233 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.003 local terms energy: -161.392804 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -51.989 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: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -585.417549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.417549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.572680 (E_RNA) where: Base-Base interactions energy: -439.118 where: short stacking energy: -173.967 Base-Backbone interact. energy: -0.001 local terms energy: -146.454230 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -50.744 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: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -580.811262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.811262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.852345 (E_RNA) where: Base-Base interactions energy: -426.998 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.015 local terms energy: -153.839946 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -51.126 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: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -570.823407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.823407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.882299 (E_RNA) where: Base-Base interactions energy: -425.944 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.018 local terms energy: -144.919605 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -49.724 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: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -561.810645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.810645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.545919 (E_RNA) where: Base-Base interactions energy: -419.956 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.005 local terms energy: -142.584804 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -45.468 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: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -561.296997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.296997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.599302 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.001 local terms energy: -137.755155 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -50.225 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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -557.576687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.576687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.921113 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.129 local terms energy: -146.817677 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -50.414 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: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -618.504615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.504615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.718709 (E_RNA) where: Base-Base interactions energy: -450.917 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.045 local terms energy: -167.756740 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -51.932 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: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -594.635273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.635273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.736851 (E_RNA) where: Base-Base interactions energy: -443.557 where: short stacking energy: -173.453 Base-Backbone interact. energy: -0.004 local terms energy: -151.175486 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -49.575 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: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -597.298347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.298347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.893878 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.157 local terms energy: -166.090792 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -51.968 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: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -586.700582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.700582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.746016 (E_RNA) where: Base-Base interactions energy: -437.545 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.239 local terms energy: -148.961882 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -49.681 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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -587.379530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.379530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.767183 (E_RNA) where: Base-Base interactions energy: -425.384 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.006 local terms energy: -162.377100 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -49.358 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: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -583.649738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.649738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.882412 (E_RNA) where: Base-Base interactions energy: -431.199 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.001 local terms energy: -152.682843 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -50.691 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: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -577.826242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.826242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.421966 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.008 local terms energy: -158.557496 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -52.535 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: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -555.464044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.464044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.679505 (E_RNA) where: Base-Base interactions energy: -415.440 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.001 local terms energy: -140.238071 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -46.313 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: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -554.208209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.208209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.845132 (E_RNA) where: Base-Base interactions energy: -415.140 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.002 local terms energy: -139.703467 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -47.140 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: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -554.639819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.639819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.945510 (E_RNA) where: Base-Base interactions energy: -422.400 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.282 local terms energy: -132.263573 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -47.842 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: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -610.270854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.270854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.454190 (E_RNA) where: Base-Base interactions energy: -448.696 where: short stacking energy: -174.481 Base-Backbone interact. energy: -0.003 local terms energy: -161.755224 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -47.804 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: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -611.589321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.589321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.695180 (E_RNA) where: Base-Base interactions energy: -453.271 where: short stacking energy: -178.822 Base-Backbone interact. energy: -0.001 local terms energy: -158.422879 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.587 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: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -603.334283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.334283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.435295 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.001 local terms energy: -166.810040 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.383 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: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -593.001840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.001840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.183176 (E_RNA) where: Base-Base interactions energy: -434.743 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.004 local terms energy: -158.436266 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -48.729 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: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -582.929253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.929253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.062198 (E_RNA) where: Base-Base interactions energy: -431.683 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.001 local terms energy: -151.378266 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -47.833 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: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -574.629183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.629183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.072120 (E_RNA) where: Base-Base interactions energy: -429.952 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.002 local terms energy: -145.117886 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -44.770 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: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -564.734589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.734589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.869550 (E_RNA) where: Base-Base interactions energy: -418.253 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.001 local terms energy: -147.615369 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -45.174 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: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -561.877063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.877063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.040971 (E_RNA) where: Base-Base interactions energy: -415.197 where: short stacking energy: -152.990 Base-Backbone interact. energy: -0.002 local terms energy: -147.020877 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -559.875593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.875593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.078896 (E_RNA) where: Base-Base interactions energy: -410.439 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.003 local terms energy: -149.636871 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -48.983 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: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -541.131071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.131071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.250927 (E_RNA) where: Base-Base interactions energy: -403.702 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.098 local terms energy: -137.451173 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -45.220 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: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -606.729902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.729902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.793860 (E_RNA) where: Base-Base interactions energy: -446.403 where: short stacking energy: -172.295 Base-Backbone interact. energy: -0.001 local terms energy: -160.390372 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.289 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: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -604.810020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.810020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.017531 (E_RNA) where: Base-Base interactions energy: -436.658 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.004 local terms energy: -168.355367 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -50.249 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: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -597.081632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.081632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.233421 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.000 local terms energy: -164.592752 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -50.268 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -591.051989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.051989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.255594 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.001 local terms energy: -158.994565 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -49.586 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: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -583.087172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.087172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.366015 (E_RNA) where: Base-Base interactions energy: -429.219 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.001 local terms energy: -154.145890 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -52.506 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: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -578.543068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.543068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.189575 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.000 local terms energy: -154.910797 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -575.771796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.771796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.926700 (E_RNA) where: Base-Base interactions energy: -423.867 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.002 local terms energy: -152.057503 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.825 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: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -569.203112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.203112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.659847 (E_RNA) where: Base-Base interactions energy: -418.509 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.042 local terms energy: -151.109522 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.015 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: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -557.771235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.771235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.805742 (E_RNA) where: Base-Base interactions energy: -412.167 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.004 local terms energy: -146.744199 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -551.177275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.177275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.627077 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.005 local terms energy: -135.296329 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -48.565 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: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -607.903371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.903371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.075495 (E_RNA) where: Base-Base interactions energy: -447.365 where: short stacking energy: -175.107 Base-Backbone interact. energy: -0.001 local terms energy: -160.955695 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -52.672 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -607.319075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.319075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.483468 (E_RNA) where: Base-Base interactions energy: -448.950 where: short stacking energy: -175.056 Base-Backbone interact. energy: -0.001 local terms energy: -158.532135 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -48.374 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: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -594.638123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.638123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.809937 (E_RNA) where: Base-Base interactions energy: -431.317 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.008 local terms energy: -163.484826 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -49.593 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: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -597.746332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.746332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.786465 (E_RNA) where: Base-Base interactions energy: -441.322 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.001 local terms energy: -156.463849 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -50.329 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: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -586.788863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.788863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.883604 (E_RNA) where: Base-Base interactions energy: -436.272 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.003 local terms energy: -150.608891 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -47.850 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: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -571.661113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.661113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.795130 (E_RNA) where: Base-Base interactions energy: -420.993 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.001 local terms energy: -151.381510 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -586.209441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.209441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.487252 (E_RNA) where: Base-Base interactions energy: -436.403 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.001 local terms energy: -150.082373 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -45.669 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: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -564.587659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.587659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.911673 (E_RNA) where: Base-Base interactions energy: -418.472 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.007 local terms energy: -146.432850 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -47.084 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: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -572.208647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.208647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.368860 (E_RNA) where: Base-Base interactions energy: -417.855 where: short stacking energy: -161.612 Base-Backbone interact. energy: 0.182 local terms energy: -155.051508 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -543.040894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.040894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.234309 (E_RNA) where: Base-Base interactions energy: -408.582 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.012 local terms energy: -135.796224 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -603.388930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.388930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.546075 (E_RNA) where: Base-Base interactions energy: -446.693 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.001 local terms energy: -157.630670 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -598.919427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.919427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.254132 (E_RNA) where: Base-Base interactions energy: -439.689 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.001 local terms energy: -159.564648 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -49.162 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: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -610.742250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.742250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.019861 (E_RNA) where: Base-Base interactions energy: -446.707 where: short stacking energy: -176.516 Base-Backbone interact. energy: -0.002 local terms energy: -164.310885 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -50.420 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: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -591.742022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.742022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.900551 (E_RNA) where: Base-Base interactions energy: -434.955 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.154 local terms energy: -156.791008 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -48.991 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: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -589.836097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.836097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.283547 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.026 local terms energy: -160.345264 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.031 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: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -577.894289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.894289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.439211 (E_RNA) where: Base-Base interactions energy: -418.026 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.149 local terms energy: -160.264821 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -49.620 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: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -581.973051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.973051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.268684 (E_RNA) where: Base-Base interactions energy: -436.677 where: short stacking energy: -173.864 Base-Backbone interact. energy: -0.001 local terms energy: -145.590230 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -47.661 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: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -560.029065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.029065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.573273 (E_RNA) where: Base-Base interactions energy: -412.502 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.233 local terms energy: -149.549190 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -556.514493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.514493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.597215 (E_RNA) where: Base-Base interactions energy: -413.239 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.242 local terms energy: -143.115695 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -46.607 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: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -530.236045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.236045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.871399 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -151.045 Base-Backbone interact. energy: -0.001 local terms energy: -138.440858 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -610.218162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.218162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.330054 (E_RNA) where: Base-Base interactions energy: -447.466 where: short stacking energy: -175.022 Base-Backbone interact. energy: -0.002 local terms energy: -162.861733 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -50.962 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: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -597.913860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.913860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.940341 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.014 local terms energy: -165.586763 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -592.210388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.210388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.286664 (E_RNA) where: Base-Base interactions energy: -436.645 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.043 local terms energy: -155.599619 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -49.360 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: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -592.835141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.835141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.206023 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.003 local terms energy: -159.686866 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -48.366 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: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -583.425570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.425570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.843993 (E_RNA) where: Base-Base interactions energy: -426.033 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.002 local terms energy: -157.809292 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -49.559 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: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -577.055400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.055400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.383689 (E_RNA) where: Base-Base interactions energy: -421.690 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.042 local terms energy: -155.651590 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -50.116 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: 320 Temperature: 1.200000 Total energy: -560.180911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.180911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.399400 (E_RNA) where: Base-Base interactions energy: -430.582 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.001 local terms energy: -131.902186 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -570.194215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.194215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.760884 (E_RNA) where: Base-Base interactions energy: -417.409 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.005 local terms energy: -153.347153 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -50.840 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: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -546.421824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.421824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.555458 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.178 local terms energy: -130.511092 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -545.007337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.007337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.362993 (E_RNA) where: Base-Base interactions energy: -411.514 where: short stacking energy: -157.148 Base-Backbone interact. energy: 1.430 local terms energy: -135.279349 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -47.687 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: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -606.990974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.990974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.344543 (E_RNA) where: Base-Base interactions energy: -440.806 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.001 local terms energy: -166.536988 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -48.671 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: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -607.140989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.140989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.425592 (E_RNA) where: Base-Base interactions energy: -444.843 where: short stacking energy: -173.522 Base-Backbone interact. energy: -0.001 local terms energy: -162.581793 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -50.726 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: 321 Temperature: 1.000000 Total energy: -591.416824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.416824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.005172 (E_RNA) where: Base-Base interactions energy: -435.919 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.002 local terms energy: -156.084104 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -48.370 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: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -590.525443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.525443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.967166 (E_RNA) where: Base-Base interactions energy: -431.492 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.021 local terms energy: -161.265736 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -577.830213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.830213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.030993 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.001 local terms energy: -145.806900 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -49.330 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: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -583.235116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.235116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.645263 (E_RNA) where: Base-Base interactions energy: -424.245 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.010 local terms energy: -159.389516 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -49.409 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -566.665073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.665073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.894562 (E_RNA) where: Base-Base interactions energy: -410.869 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.001 local terms energy: -159.949924 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.925 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -549.303966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.303966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.769130 (E_RNA) where: Base-Base interactions energy: -416.847 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.045 local terms energy: -132.876945 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -49.887 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: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -552.870417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.870417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.464169 (E_RNA) where: Base-Base interactions energy: -416.972 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.419 local terms energy: -136.072486 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -48.787 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: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -545.773639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.773639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.083666 (E_RNA) where: Base-Base interactions energy: -410.915 where: short stacking energy: -153.074 Base-Backbone interact. energy: 0.113 local terms energy: -135.282214 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -47.351 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: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -600.263085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.263085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.811935 (E_RNA) where: Base-Base interactions energy: -434.984 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.001 local terms energy: -165.826713 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -50.497 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: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -601.457013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.457013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.687036 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.581 local terms energy: -162.632680 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.840 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: 322 Temperature: 1.000000 Total energy: -598.966184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.966184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.462801 (E_RNA) where: Base-Base interactions energy: -435.017 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.001 local terms energy: -164.445051 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -48.406 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: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -592.262680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.262680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.501848 (E_RNA) where: Base-Base interactions energy: -439.104 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.003 local terms energy: -153.394843 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.478 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: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -587.461425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.461425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.840377 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.167 local terms energy: -163.305728 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -50.914 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: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -587.503863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.503863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.013848 (E_RNA) where: Base-Base interactions energy: -432.918 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.002 local terms energy: -155.093807 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -50.358 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: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -559.222688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.222688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.544860 (E_RNA) where: Base-Base interactions energy: -407.526 where: short stacking energy: -154.310 Base-Backbone interact. energy: -0.015 local terms energy: -152.004050 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.111 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: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -562.498240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.498240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.715362 (E_RNA) where: Base-Base interactions energy: -416.621 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.006 local terms energy: -146.169207 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -562.402059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.402059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.901120 (E_RNA) where: Base-Base interactions energy: -424.511 where: short stacking energy: -162.064 Base-Backbone interact. energy: 0.252 local terms energy: -138.642008 where: bonds (distance) C4'-P energy: -10.527 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.663 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: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -556.692745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.692745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.003290 (E_RNA) where: Base-Base interactions energy: -406.045 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.296 local terms energy: -150.662396 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -46.660 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: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -609.366631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.366631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.441356 (E_RNA) where: Base-Base interactions energy: -444.193 where: short stacking energy: -172.112 Base-Backbone interact. energy: -0.008 local terms energy: -165.240357 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -49.021 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: 323 Temperature: 0.950000 Total energy: -601.234313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.234313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.493534 (E_RNA) where: Base-Base interactions energy: -441.485 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.009 local terms energy: -160.000003 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -49.029 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: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -588.471721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.471721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.688776 (E_RNA) where: Base-Base interactions energy: -433.885 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.017 local terms energy: -154.787080 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -49.136 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: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -588.388176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.388176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.647465 (E_RNA) where: Base-Base interactions energy: -430.347 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.008 local terms energy: -158.293107 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -51.093 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: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -583.681531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.681531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.889162 (E_RNA) where: Base-Base interactions energy: -438.202 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.002 local terms energy: -145.685317 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -50.500 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: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -566.803523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.803523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099149 (E_RNA) where: Base-Base interactions energy: -421.494 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.002 local terms energy: -145.603480 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.600 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: 323 Temperature: 1.200000 Total energy: -580.055962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.055962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.304365 (E_RNA) where: Base-Base interactions energy: -423.036 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.001 local terms energy: -157.267513 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.968 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: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -575.482625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.482625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.759987 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.002 local terms energy: -151.687503 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -46.141 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: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -548.654609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.654609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.074909 (E_RNA) where: Base-Base interactions energy: -401.630 where: short stacking energy: -152.579 Base-Backbone interact. energy: 0.463 local terms energy: -149.119984 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -555.094935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.094935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.057900 (E_RNA) where: Base-Base interactions energy: -418.937 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.044 local terms energy: -137.077366 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -48.094 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: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -609.123997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.123997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.196237 (E_RNA) where: Base-Base interactions energy: -443.859 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.001 local terms energy: -165.336269 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -50.418 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: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -599.801263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.801263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.067830 (E_RNA) where: Base-Base interactions energy: -437.878 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.000 local terms energy: -162.189788 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.803 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: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -598.645771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.645771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.738216 (E_RNA) where: Base-Base interactions energy: -443.734 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.001 local terms energy: -155.002858 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -50.996 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: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -593.201990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.201990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.425499 (E_RNA) where: Base-Base interactions energy: -431.869 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.002 local terms energy: -161.554128 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -49.165 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: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -569.979925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.979925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.405684 (E_RNA) where: Base-Base interactions energy: -416.799 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.002 local terms energy: -153.604857 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -48.551 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: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -579.405615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.405615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889536 (E_RNA) where: Base-Base interactions energy: -420.269 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.001 local terms energy: -159.619831 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -49.015 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: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -566.166832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.166832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.322513 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.002 local terms energy: -147.789623 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -47.948 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: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -567.918304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.918304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.276407 (E_RNA) where: Base-Base interactions energy: -423.738 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.042 local terms energy: -144.496100 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -46.985 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: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -559.810883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.810883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.416692 (E_RNA) where: Base-Base interactions energy: -418.448 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.222 local terms energy: -141.746789 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -50.266 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: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -551.911295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.911295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.684152 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -151.669 Base-Backbone interact. energy: 0.233 local terms energy: -144.523063 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -611.020371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.020371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.194852 (E_RNA) where: Base-Base interactions energy: -444.086 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.003 local terms energy: -167.106055 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -50.997 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: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -608.570569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.570569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.916623 (E_RNA) where: Base-Base interactions energy: -445.245 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.003 local terms energy: -163.667743 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -51.209 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: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -588.185688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.185688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.520895 (E_RNA) where: Base-Base interactions energy: -436.383 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.001 local terms energy: -152.136660 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -48.352 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: 325 Temperature: 1.050000 Total energy: -579.591401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.591401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.847777 (E_RNA) where: Base-Base interactions energy: -421.956 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.000 local terms energy: -159.041062 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -584.407973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.407973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.438344 (E_RNA) where: Base-Base interactions energy: -433.648 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.124 local terms energy: -150.666312 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.757 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: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -573.522134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.522134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.950391 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.123 local terms energy: -146.115232 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -48.884 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: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -578.867039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.867039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.879795 (E_RNA) where: Base-Base interactions energy: -429.369 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.001 local terms energy: -149.508959 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.999 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: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -566.747093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.747093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.201302 (E_RNA) where: Base-Base interactions energy: -420.111 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.001 local terms energy: -147.157690 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -566.153065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.153065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.733950 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.002 local terms energy: -155.683475 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -47.279 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: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -549.276742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.276742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.333077 (E_RNA) where: Base-Base interactions energy: -407.835 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.001 local terms energy: -142.663262 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -614.818298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.818298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.097096 (E_RNA) where: Base-Base interactions energy: -446.785 where: short stacking energy: -174.665 Base-Backbone interact. energy: -0.001 local terms energy: -168.311501 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -52.182 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: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -602.851011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.851011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.095497 (E_RNA) where: Base-Base interactions energy: -438.665 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.041 local terms energy: -164.389049 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.923 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: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -596.891279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.891279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.057880 (E_RNA) where: Base-Base interactions energy: -442.643 where: short stacking energy: -171.735 Base-Backbone interact. energy: -0.001 local terms energy: -154.414214 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -51.427 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: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -575.894643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.894643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.942331 (E_RNA) where: Base-Base interactions energy: -437.654 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.007 local terms energy: -139.085022 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -583.986640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.986640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.513315 (E_RNA) where: Base-Base interactions energy: -429.546 where: short stacking energy: -163.814 Base-Backbone interact. energy: 0.611 local terms energy: -155.739409 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -575.590123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.590123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.829525 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.001 local terms energy: -154.506299 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -50.014 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: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -567.542646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.542646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.793580 (E_RNA) where: Base-Base interactions energy: -419.752 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.042 local terms energy: -148.129685 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -546.730940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.730940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.860197 (E_RNA) where: Base-Base interactions energy: -405.535 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.001 local terms energy: -142.752281 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -551.757795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.757795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.282085 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.286 local terms energy: -129.309494 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -48.226 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: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -562.914144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.914144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.229725 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.418 local terms energy: -132.283624 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -49.181 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: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -612.600232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.600232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.696968 (E_RNA) where: Base-Base interactions energy: -447.637 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.001 local terms energy: -165.059596 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -50.246 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: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -603.994312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.994312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.134537 (E_RNA) where: Base-Base interactions energy: -444.283 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.290 local terms energy: -159.561477 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -50.936 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: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -597.893413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.893413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.042871 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.293 local terms energy: -160.350707 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -49.491 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: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -590.455507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.455507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.875691 (E_RNA) where: Base-Base interactions energy: -434.556 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.072 local terms energy: -156.247554 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.778 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: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -575.724491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.724491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.798796 (E_RNA) where: Base-Base interactions energy: -426.959 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.295 local terms energy: -150.107802 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -574.673019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.673019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.047425 (E_RNA) where: Base-Base interactions energy: -423.365 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.002 local terms energy: -151.680524 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -49.204 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: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -565.044144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.044144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.383531 (E_RNA) where: Base-Base interactions energy: -412.811 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.242 local terms energy: -152.330893 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -44.298 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: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -551.995128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.995128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.366456 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.122 local terms energy: -137.244740 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -47.694 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: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -548.231406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.231406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.642781 (E_RNA) where: Base-Base interactions energy: -408.414 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.004 local terms energy: -140.454095 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -549.260122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.260122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.342387 (E_RNA) where: Base-Base interactions energy: -402.416 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.333 local terms energy: -147.593285 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -606.642368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.642368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.828709 (E_RNA) where: Base-Base interactions energy: -449.231 where: short stacking energy: -175.140 Base-Backbone interact. energy: -0.041 local terms energy: -157.555908 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -52.656 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: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -595.595020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.595020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.765109 (E_RNA) where: Base-Base interactions energy: -437.316 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.000 local terms energy: -158.448561 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -49.273 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: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -603.099506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.099506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.442587 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.123 local terms energy: -161.056006 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -50.452 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: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -594.216380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.216380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.674788 (E_RNA) where: Base-Base interactions energy: -440.421 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.014 local terms energy: -154.240423 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -48.543 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: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -583.772631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.772631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.032258 (E_RNA) where: Base-Base interactions energy: -424.367 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.047 local terms energy: -159.618292 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -46.591 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: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -581.871027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.871027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.018236 (E_RNA) where: Base-Base interactions energy: -423.647 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.001 local terms energy: -161.427833 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -558.613818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.613818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.707359 (E_RNA) where: Base-Base interactions energy: -400.211 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.004 local terms energy: -159.492018 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -50.160 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: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -558.460783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.460783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.598529 (E_RNA) where: Base-Base interactions energy: -411.350 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.123 local terms energy: -147.126249 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -46.792 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: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -564.752409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.752409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.348530 (E_RNA) where: Base-Base interactions energy: -424.644 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.004 local terms energy: -140.700957 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -53.011 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: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -552.143272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.143272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.438308 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -154.393 Base-Backbone interact. energy: 3.274 local terms energy: -146.007443 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -48.572 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: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -605.335967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.335967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.418136 (E_RNA) where: Base-Base interactions energy: -444.496 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.008 local terms energy: -160.914100 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -52.052 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: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -597.731363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.731363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.132547 (E_RNA) where: Base-Base interactions energy: -438.486 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.001 local terms energy: -159.645683 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -48.815 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: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -596.640160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.640160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.853980 (E_RNA) where: Base-Base interactions energy: -439.690 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.008 local terms energy: -157.155010 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -50.004 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: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -589.733469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.733469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.003513 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.005 local terms energy: -159.337196 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.707 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: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -577.801727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.801727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.940813 (E_RNA) where: Base-Base interactions energy: -431.574 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.001 local terms energy: -146.366012 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -46.782 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: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -578.178321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.178321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.278361 (E_RNA) where: Base-Base interactions energy: -422.717 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.001 local terms energy: -155.560334 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -50.576 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: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -561.549600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.549600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.078695 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.002 local terms energy: -142.834687 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -553.657728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.657728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.659905 (E_RNA) where: Base-Base interactions energy: -423.718 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.001 local terms energy: -129.940840 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -46.307 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: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -555.086276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.086276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.714639 (E_RNA) where: Base-Base interactions energy: -412.865 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.162 local terms energy: -142.687416 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -48.649 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: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -534.384680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.384680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.442609 (E_RNA) where: Base-Base interactions energy: -386.728 where: short stacking energy: -154.138 Base-Backbone interact. energy: -0.055 local terms energy: -148.659388 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -45.954 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: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -595.820549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.820549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.188082 (E_RNA) where: Base-Base interactions energy: -435.128 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.239 local terms energy: -160.821306 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -50.659 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: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -598.622839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.622839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.937024 (E_RNA) where: Base-Base interactions energy: -437.043 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.002 local terms energy: -161.891483 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -49.185 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: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -586.395124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.395124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.721408 (E_RNA) where: Base-Base interactions energy: -430.458 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.175 local terms energy: -156.087793 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -46.605 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: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -591.776607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.776607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.997973 (E_RNA) where: Base-Base interactions energy: -435.929 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.001 local terms energy: -156.068095 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.198 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: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -574.896872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.896872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.238486 (E_RNA) where: Base-Base interactions energy: -425.517 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.593 local terms energy: -149.128494 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -49.383 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: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -589.670202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.670202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.161033 (E_RNA) where: Base-Base interactions energy: -428.562 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.019 local terms energy: -161.975526 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -568.776277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.776277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.083638 (E_RNA) where: Base-Base interactions energy: -420.507 where: short stacking energy: -156.471 Base-Backbone interact. energy: -0.001 local terms energy: -148.575628 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -50.007 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: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -543.616893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.616893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.167737 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.001 local terms energy: -138.262234 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -48.922 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: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -540.687499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.687499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.594016 (E_RNA) where: Base-Base interactions energy: -407.794 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.003 local terms energy: -133.796947 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -44.638 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: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -550.001751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.001751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.429569 (E_RNA) where: Base-Base interactions energy: -409.888 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.123 local terms energy: -140.418124 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -47.732 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: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -602.116246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.116246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.167297 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.217 local terms energy: -164.742304 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -598.334958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.334958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.638843 (E_RNA) where: Base-Base interactions energy: -443.288 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.000 local terms energy: -155.350044 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -48.016 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: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -599.310919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.310919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.833748 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -174.163 Base-Backbone interact. energy: -0.001 local terms energy: -161.776997 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -50.529 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: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -583.673274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.673274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.784528 (E_RNA) where: Base-Base interactions energy: -430.705 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.003 local terms energy: -153.077036 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -50.292 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: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -584.843769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.843769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.035142 (E_RNA) where: Base-Base interactions energy: -430.715 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.001 local terms energy: -154.319437 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -49.206 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: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -577.089600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.089600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.227572 (E_RNA) where: Base-Base interactions energy: -420.502 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.123 local terms energy: -156.731174 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -576.711000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.711000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.729783 (E_RNA) where: Base-Base interactions energy: -425.639 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.001 local terms energy: -151.089825 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -46.544 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: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -556.145399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.145399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.543078 (E_RNA) where: Base-Base interactions energy: -414.662 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.003 local terms energy: -141.878096 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -48.183 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: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -542.258107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.258107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.512934 (E_RNA) where: Base-Base interactions energy: -414.079 where: short stacking energy: -155.518 Base-Backbone interact. energy: -0.068 local terms energy: -129.148312 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -547.007092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.007092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.132406 (E_RNA) where: Base-Base interactions energy: -401.073 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.609 local terms energy: -146.449986 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -47.096 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: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -593.995678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.995678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.336067 (E_RNA) where: Base-Base interactions energy: -434.964 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.003 local terms energy: -159.369340 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -48.074 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: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -595.696457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.696457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.983376 (E_RNA) where: Base-Base interactions energy: -436.626 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.002 local terms energy: -159.355461 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -49.756 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: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -606.441977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.441977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.622256 (E_RNA) where: Base-Base interactions energy: -440.974 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.001 local terms energy: -165.647047 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -48.900 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: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -592.111612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.111612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.585855 (E_RNA) where: Base-Base interactions energy: -441.012 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.002 local terms energy: -151.572019 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -49.988 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: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -586.853046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.853046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.144272 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.013 local terms energy: -150.371776 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -582.274771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.274771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.782587 (E_RNA) where: Base-Base interactions energy: -429.404 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.127 local terms energy: -153.251688 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -51.361 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: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -574.989351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.989351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.222237 (E_RNA) where: Base-Base interactions energy: -423.762 where: short stacking energy: -160.780 Base-Backbone interact. energy: 0.061 local terms energy: -151.521178 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -49.302 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: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -556.810926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.810926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.251891 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.000 local terms energy: -148.368678 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -48.743 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: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -562.515666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.515666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.083733 (E_RNA) where: Base-Base interactions energy: -420.482 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.241 local terms energy: -142.360760 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -47.367 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: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -529.458567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.458567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.705650 (E_RNA) where: Base-Base interactions energy: -391.060 where: short stacking energy: -140.291 Base-Backbone interact. energy: -0.007 local terms energy: -139.834064 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -612.487013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.487013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.766897 (E_RNA) where: Base-Base interactions energy: -452.264 where: short stacking energy: -181.602 Base-Backbone interact. energy: -0.002 local terms energy: -160.501088 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -50.426 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: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -601.563082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.563082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.634932 (E_RNA) where: Base-Base interactions energy: -441.058 where: short stacking energy: -172.609 Base-Backbone interact. energy: 0.746 local terms energy: -161.323180 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.089 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: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -596.840778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.840778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.021374 (E_RNA) where: Base-Base interactions energy: -441.210 where: short stacking energy: -169.224 Base-Backbone interact. energy: -0.577 local terms energy: -155.234995 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -51.814 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: 333 Temperature: 1.050000 Total energy: -590.366974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.366974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.646617 (E_RNA) where: Base-Base interactions energy: -434.144 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.004 local terms energy: -156.498716 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -51.265 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: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -580.354676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.354676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.520540 (E_RNA) where: Base-Base interactions energy: -426.205 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.000 local terms energy: -154.315298 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -51.302 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: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -578.080283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.080283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.330900 (E_RNA) where: Base-Base interactions energy: -424.740 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.003 local terms energy: -153.587219 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -48.742 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -560.655856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.655856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.752784 (E_RNA) where: Base-Base interactions energy: -414.885 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.001 local terms energy: -145.866173 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -46.298 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: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -571.533129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.533129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.131568 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.001 local terms energy: -144.129683 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -49.126 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: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -551.614864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.614864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.971598 (E_RNA) where: Base-Base interactions energy: -401.572 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.041 local terms energy: -150.358605 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -44.897 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: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -537.334179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.334179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.849792 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.041 local terms energy: -137.725627 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -609.539682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.539682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.676772 (E_RNA) where: Base-Base interactions energy: -440.772 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.000 local terms energy: -168.904406 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -49.190 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: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -595.903177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.903177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.095769 (E_RNA) where: Base-Base interactions energy: -435.343 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.001 local terms energy: -160.751518 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -49.453 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: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -594.113212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.113212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.390023 (E_RNA) where: Base-Base interactions energy: -436.200 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.001 local terms energy: -159.571067 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -587.700796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.700796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.797686 (E_RNA) where: Base-Base interactions energy: -429.627 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.002 local terms energy: -158.410544 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -583.258378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.258378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.592040 (E_RNA) where: Base-Base interactions energy: -428.242 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.001 local terms energy: -155.348360 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -49.489 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: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -574.274846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.274846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.649847 (E_RNA) where: Base-Base interactions energy: -422.877 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.002 local terms energy: -151.770790 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -48.504 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: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -577.450026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.450026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.798337 (E_RNA) where: Base-Base interactions energy: -423.883 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.003 local terms energy: -153.912012 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.487 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: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -571.180598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.180598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.734979 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.000 local terms energy: -150.393923 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -50.128 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: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -543.281295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.281295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.217048 (E_RNA) where: Base-Base interactions energy: -401.450 where: short stacking energy: -148.655 Base-Backbone interact. energy: -0.003 local terms energy: -142.764162 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -535.660781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.660781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.580832 (E_RNA) where: Base-Base interactions energy: -402.927 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.006 local terms energy: -133.859210 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -609.411001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.411001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.494942 (E_RNA) where: Base-Base interactions energy: -447.544 where: short stacking energy: -171.848 Base-Backbone interact. energy: -0.002 local terms energy: -161.948897 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -50.720 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: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -596.467292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.467292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.747325 (E_RNA) where: Base-Base interactions energy: -434.730 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.123 local terms energy: -162.628445 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -594.348042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.348042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.469875 (E_RNA) where: Base-Base interactions energy: -437.968 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.001 local terms energy: -156.500340 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -49.003 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: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -594.393165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.393165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.742177 (E_RNA) where: Base-Base interactions energy: -439.479 where: short stacking energy: -174.625 Base-Backbone interact. energy: -0.001 local terms energy: -155.361133 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -577.813723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.813723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.015796 (E_RNA) where: Base-Base interactions energy: -432.040 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.003 local terms energy: -145.972862 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -50.070 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: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -567.324589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.324589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.354842 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.244 local terms energy: -149.660751 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -561.846392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.846392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.438817 (E_RNA) where: Base-Base interactions energy: -408.988 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.042 local terms energy: -153.878121 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -547.152817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.152817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.736854 (E_RNA) where: Base-Base interactions energy: -403.077 where: short stacking energy: -152.252 Base-Backbone interact. energy: -0.001 local terms energy: -144.659666 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -44.702 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: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -557.944339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.944339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.407680 (E_RNA) where: Base-Base interactions energy: -401.116 where: short stacking energy: -146.594 Base-Backbone interact. energy: -0.001 local terms energy: -157.290937 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -49.404 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: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -551.687132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.687132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.839525 (E_RNA) where: Base-Base interactions energy: -405.801 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.000 local terms energy: -147.590250 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -604.027861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.027861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.227857 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.001 local terms energy: -168.007241 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -603.381744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.381744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.398540 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.008 local terms energy: -166.138282 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -53.640 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: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -595.686730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.686730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.134077 (E_RNA) where: Base-Base interactions energy: -437.396 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.002 local terms energy: -159.936519 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -594.250325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.250325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.323815 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.000 local terms energy: -161.091035 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -576.212959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.212959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.597988 (E_RNA) where: Base-Base interactions energy: -421.759 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.003 local terms energy: -154.836381 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.889 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: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -574.074192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.074192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.267112 (E_RNA) where: Base-Base interactions energy: -422.391 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.001 local terms energy: -151.875105 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.646 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: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -557.865471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.865471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.303080 (E_RNA) where: Base-Base interactions energy: -411.272 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.001 local terms energy: -147.885256 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -560.977104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.977104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.361487 (E_RNA) where: Base-Base interactions energy: -418.400 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.007 local terms energy: -142.954217 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -47.783 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: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -539.057297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.057297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.544190 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.003 local terms energy: -128.518824 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -48.212 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: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -545.631911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.631911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.961944 (E_RNA) where: Base-Base interactions energy: -409.280 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.006 local terms energy: -136.676035 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -47.634 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: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -599.777735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.777735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.960254 (E_RNA) where: Base-Base interactions energy: -438.527 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.029 local terms energy: -161.731766 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -593.613408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.613408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.804481 (E_RNA) where: Base-Base interactions energy: -439.669 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.004 local terms energy: -154.268689 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -604.326607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.326607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.604374 (E_RNA) where: Base-Base interactions energy: -440.845 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.386 local terms energy: -163.373639 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -50.055 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: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -586.813174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.813174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.896135 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.001 local terms energy: -156.983684 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -49.312 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: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -586.186394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.186394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.559762 (E_RNA) where: Base-Base interactions energy: -439.262 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.001 local terms energy: -147.296811 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -49.748 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: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -565.429478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.429478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.824639 (E_RNA) where: Base-Base interactions energy: -414.354 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.044 local terms energy: -151.425991 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -49.207 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: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -568.629863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.629863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.936480 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.014 local terms energy: -148.603018 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -49.271 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: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -556.916594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.916594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.416621 (E_RNA) where: Base-Base interactions energy: -414.743 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.002 local terms energy: -142.690406 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -554.909871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.909871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.808407 (E_RNA) where: Base-Base interactions energy: -412.821 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.004 local terms energy: -142.983035 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -50.492 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: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -545.531861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.531861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.102623 (E_RNA) where: Base-Base interactions energy: -409.759 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.007 local terms energy: -136.336590 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -46.496 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: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -596.891820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.891820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.269412 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.002 local terms energy: -157.662536 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -49.196 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: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -597.154292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.154292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.422226 (E_RNA) where: Base-Base interactions energy: -438.002 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.280 local terms energy: -159.140332 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -49.028 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: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -596.438681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.438681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.638504 (E_RNA) where: Base-Base interactions energy: -433.235 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.001 local terms energy: -163.402783 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -51.586 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: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -588.770427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.770427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.144602 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.001 local terms energy: -157.667304 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -49.112 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: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -576.055952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.055952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.451842 (E_RNA) where: Base-Base interactions energy: -423.836 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.239 local terms energy: -152.377478 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -48.449 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: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -575.836546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.836546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.050420 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.002 local terms energy: -148.499088 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.184 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: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -557.617125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.617125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886388 (E_RNA) where: Base-Base interactions energy: -418.981 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.002 local terms energy: -138.903042 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -46.390 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: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -566.341096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.341096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.543817 (E_RNA) where: Base-Base interactions energy: -423.892 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.156 local terms energy: -142.495693 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -48.841 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: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -556.095684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.095684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.571707 (E_RNA) where: Base-Base interactions energy: -419.680 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.128 local terms energy: -136.763083 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -49.812 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: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -549.379961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.379961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.965279 (E_RNA) where: Base-Base interactions energy: -413.090 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.001 local terms energy: -136.874215 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -49.100 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: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -606.108598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.108598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.373950 (E_RNA) where: Base-Base interactions energy: -442.606 where: short stacking energy: -172.296 Base-Backbone interact. energy: -0.011 local terms energy: -163.777418 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -603.523724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.884097 (E_RNA) where: Base-Base interactions energy: -443.942 where: short stacking energy: -171.495 Base-Backbone interact. energy: -0.001 local terms energy: -159.941299 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.556 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: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -600.108391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.108391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.194609 (E_RNA) where: Base-Base interactions energy: -442.793 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.001 local terms energy: -157.400441 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -51.055 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: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -591.347108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.347108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.603349 (E_RNA) where: Base-Base interactions energy: -435.484 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.004 local terms energy: -156.115367 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -48.334 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: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -596.226068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.226068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.322310 (E_RNA) where: Base-Base interactions energy: -441.381 where: short stacking energy: -172.711 Base-Backbone interact. energy: -0.001 local terms energy: -154.940220 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.327 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: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -572.168143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.168143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.373078 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.001 local terms energy: -149.717496 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -48.693 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: 339 Temperature: 1.200000 Total energy: -564.852922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.852922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.895654 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.294 local terms energy: -146.564352 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -563.608757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.608757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.739846 (E_RNA) where: Base-Base interactions energy: -418.367 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.126 local terms energy: -145.247283 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -49.744 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: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -550.958688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.958688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.269110 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.004 local terms energy: -132.578035 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.792 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: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -542.499185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.499185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.966548 (E_RNA) where: Base-Base interactions energy: -397.713 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.002 local terms energy: -148.091829 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -601.891819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.891819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.069147 (E_RNA) where: Base-Base interactions energy: -440.615 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.002 local terms energy: -161.452401 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -48.563 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: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -601.827239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.827239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.042363 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -168.168 Base-Backbone interact. energy: 0.597 local terms energy: -165.954537 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -52.957 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: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -600.489217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.489217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.578549 (E_RNA) where: Base-Base interactions energy: -434.743 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.000 local terms energy: -165.835723 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -49.152 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: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -590.006129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.006129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.413280 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.002 local terms energy: -159.498043 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -48.393 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: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -581.793574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.793574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.001465 (E_RNA) where: Base-Base interactions energy: -432.385 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.168 local terms energy: -150.514533 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -584.027030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.027030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.221515 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -170.758 Base-Backbone interact. energy: -0.001 local terms energy: -155.021493 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -50.404 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: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -570.944236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.944236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.598263 (E_RNA) where: Base-Base interactions energy: -415.766 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.000 local terms energy: -156.722295 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -567.710281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.710281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.951436 (E_RNA) where: Base-Base interactions energy: -420.063 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.000 local terms energy: -147.888279 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -46.549 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: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -558.884488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.884488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.270600 (E_RNA) where: Base-Base interactions energy: -423.299 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.001 local terms energy: -135.970583 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -45.509 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: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -536.425418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.425418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.016986 (E_RNA) where: Base-Base interactions energy: -404.703 where: short stacking energy: -150.741 Base-Backbone interact. energy: -0.014 local terms energy: -132.299763 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -44.194 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: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -608.435107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.435107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.657085 (E_RNA) where: Base-Base interactions energy: -441.095 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.001 local terms energy: -167.560918 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -52.884 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: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -603.056762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.056762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.153059 (E_RNA) where: Base-Base interactions energy: -447.543 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.084 local terms energy: -155.525924 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -48.678 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: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -597.921266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.921266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.114790 (E_RNA) where: Base-Base interactions energy: -435.071 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.001 local terms energy: -163.178406 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -589.771964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.771964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.011313 (E_RNA) where: Base-Base interactions energy: -429.983 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.001 local terms energy: -160.027414 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.869 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: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -589.613015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.613015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.749893 (E_RNA) where: Base-Base interactions energy: -424.890 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.001 local terms energy: -164.858881 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -52.184 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: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -575.459682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.459682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.003965 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.314 local terms energy: -141.085199 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -49.112 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: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -558.703326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.703326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.126647 (E_RNA) where: Base-Base interactions energy: -409.214 where: short stacking energy: -153.107 Base-Backbone interact. energy: -0.000 local terms energy: -151.067094 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -554.522818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.522818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.919258 (E_RNA) where: Base-Base interactions energy: -413.055 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.000 local terms energy: -141.864171 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -48.761 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: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -556.217879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.217879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.660809 (E_RNA) where: Base-Base interactions energy: -404.402 where: short stacking energy: -150.403 Base-Backbone interact. energy: -0.000 local terms energy: -152.258069 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -46.414 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: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -522.731974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.731974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.471391 (E_RNA) where: Base-Base interactions energy: -387.582 where: short stacking energy: -145.578 Base-Backbone interact. energy: -0.027 local terms energy: -135.862197 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -47.781 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: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -604.415148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.415148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.659265 (E_RNA) where: Base-Base interactions energy: -443.450 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.078 local terms energy: -161.131048 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -50.508 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: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -605.753889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.753889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.813385 (E_RNA) where: Base-Base interactions energy: -452.879 where: short stacking energy: -178.170 Base-Backbone interact. energy: -0.001 local terms energy: -152.933616 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.079 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: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -585.464681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.464681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.589067 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.004 local terms energy: -156.059415 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -48.373 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: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -585.358972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.358972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717107 (E_RNA) where: Base-Base interactions energy: -430.191 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.002 local terms energy: -155.524535 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -50.451 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: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -582.111857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.111857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.356240 (E_RNA) where: Base-Base interactions energy: -423.239 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.042 local terms energy: -159.465625 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -581.336908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.336908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.688555 (E_RNA) where: Base-Base interactions energy: -426.037 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.002 local terms energy: -155.649036 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -48.199 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: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -576.585217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.585217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.961643 (E_RNA) where: Base-Base interactions energy: -429.580 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.002 local terms energy: -147.380044 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -47.096 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: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -557.883701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.883701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.342994 (E_RNA) where: Base-Base interactions energy: -421.192 where: short stacking energy: -161.772 Base-Backbone interact. energy: 0.084 local terms energy: -137.235574 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -48.693 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: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -546.691834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.691834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.029383 (E_RNA) where: Base-Base interactions energy: -393.725 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.767 local terms energy: -152.537202 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -47.848 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: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -521.555496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.555496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.046051 (E_RNA) where: Base-Base interactions energy: -396.207 where: short stacking energy: -149.418 Base-Backbone interact. energy: -0.006 local terms energy: -126.416886 where: bonds (distance) C4'-P energy: -10.324 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -613.086083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.086083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.206886 (E_RNA) where: Base-Base interactions energy: -449.157 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.003 local terms energy: -164.047254 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.436 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: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -605.874946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.874946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.061982 (E_RNA) where: Base-Base interactions energy: -444.425 where: short stacking energy: -173.291 Base-Backbone interact. energy: -0.004 local terms energy: -161.633187 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -50.687 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: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -588.108503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.108503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.287022 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -164.371 Base-Backbone interact. energy: 0.453 local terms energy: -158.763099 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -589.872392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.872392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.057197 (E_RNA) where: Base-Base interactions energy: -428.006 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.157 local terms energy: -161.894223 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -51.608 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: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -575.017700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.017700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.700549 (E_RNA) where: Base-Base interactions energy: -427.092 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.241 local terms energy: -149.179316 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -574.680415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.680415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.111380 (E_RNA) where: Base-Base interactions energy: -425.218 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.290 local terms energy: -149.604000 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -48.630 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: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -569.187202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.187202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.255975 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.000 local terms energy: -146.771928 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -48.130 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: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -548.431715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.431715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.777323 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.344 local terms energy: -128.497796 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -47.227 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: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -559.301165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.301165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.836351 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.011 local terms energy: -135.743779 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -49.331 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: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -530.535022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.535022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.997008 (E_RNA) where: Base-Base interactions energy: -394.374 where: short stacking energy: -141.909 Base-Backbone interact. energy: -0.027 local terms energy: -136.596364 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -48.303 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: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -608.681425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.681425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.728452 (E_RNA) where: Base-Base interactions energy: -453.320 where: short stacking energy: -173.873 Base-Backbone interact. energy: -0.001 local terms energy: -155.407690 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -50.624 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: 344 Temperature: 0.950000 Total energy: -608.914928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.914928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.101724 (E_RNA) where: Base-Base interactions energy: -445.497 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.412 local terms energy: -163.192723 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -50.690 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: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -598.813836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.813836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.221260 (E_RNA) where: Base-Base interactions energy: -443.200 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.004 local terms energy: -156.017470 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -49.699 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: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -581.602602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.602602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.850758 (E_RNA) where: Base-Base interactions energy: -425.458 where: short stacking energy: -164.134 Base-Backbone interact. energy: 0.193 local terms energy: -156.585911 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -50.782 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: 344 Temperature: 1.100000 Total energy: -592.205828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.205828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.710341 (E_RNA) where: Base-Base interactions energy: -444.085 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.000 local terms energy: -148.624789 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -52.673 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -576.008737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.008737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.095860 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.002 local terms energy: -148.036251 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -49.255 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: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -563.835254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.835254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.981058 (E_RNA) where: Base-Base interactions energy: -409.998 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.051 local terms energy: -153.931853 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -48.553 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: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -556.486380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.486380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.918808 (E_RNA) where: Base-Base interactions energy: -423.525 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.002 local terms energy: -133.391602 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -46.491 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: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -535.093712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.093712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.283519 (E_RNA) where: Base-Base interactions energy: -400.314 where: short stacking energy: -147.213 Base-Backbone interact. energy: -0.010 local terms energy: -134.958779 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -40.942 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: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -540.997630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.997630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.159865 (E_RNA) where: Base-Base interactions energy: -414.918 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.010 local terms energy: -126.231832 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -47.355 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: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -615.839044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.839044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.969023 (E_RNA) where: Base-Base interactions energy: -444.327 where: short stacking energy: -174.838 Base-Backbone interact. energy: -0.000 local terms energy: -171.641659 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -50.522 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: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -604.013217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.013217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.137936 (E_RNA) where: Base-Base interactions energy: -444.105 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.001 local terms energy: -160.031690 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.422 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: 345 Temperature: 1.000000 Total energy: -598.330037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.330037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.550581 (E_RNA) where: Base-Base interactions energy: -433.233 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.003 local terms energy: -165.315078 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -48.619 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: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -590.792301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.792301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.104689 (E_RNA) where: Base-Base interactions energy: -434.185 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.001 local terms energy: -156.918650 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -49.298 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: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -570.779030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.779030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.197623 (E_RNA) where: Base-Base interactions energy: -417.437 where: short stacking energy: -159.785 Base-Backbone interact. energy: -0.008 local terms energy: -153.777006 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -581.309087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.309087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.347422 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.018 local terms energy: -147.303956 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -49.495 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: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -570.858708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.858708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.043599 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.002 local terms energy: -143.596710 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -48.375 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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -582.628775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.628775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.763265 (E_RNA) where: Base-Base interactions energy: -432.420 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.002 local terms energy: -150.341103 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -50.750 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: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -529.597556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.597556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.724054 (E_RNA) where: Base-Base interactions energy: -401.360 where: short stacking energy: -150.539 Base-Backbone interact. energy: -0.005 local terms energy: -129.359289 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -47.597 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: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -555.866807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.866807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.172395 (E_RNA) where: Base-Base interactions energy: -416.004 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.019 local terms energy: -140.149773 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -49.353 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: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -610.756115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.756115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.084695 (E_RNA) where: Base-Base interactions energy: -448.245 where: short stacking energy: -175.650 Base-Backbone interact. energy: -0.002 local terms energy: -162.838078 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -51.544 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: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -597.135202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.135202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.253874 (E_RNA) where: Base-Base interactions energy: -435.399 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.001 local terms energy: -161.853770 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.188 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: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -598.432145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.432145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.835376 (E_RNA) where: Base-Base interactions energy: -442.420 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.000 local terms energy: -156.415136 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -49.074 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: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -587.742842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.742842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.023391 (E_RNA) where: Base-Base interactions energy: -426.728 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.002 local terms energy: -161.573575 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -575.508753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.508753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.617965 (E_RNA) where: Base-Base interactions energy: -424.783 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.528 local terms energy: -150.739064 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -581.095819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.095819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.384112 (E_RNA) where: Base-Base interactions energy: -438.742 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.003 local terms energy: -142.638917 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -47.770 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: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -573.554098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.554098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.576080 (E_RNA) where: Base-Base interactions energy: -421.234 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.000 local terms energy: -152.341982 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -48.607 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: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -557.615107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.615107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.974044 (E_RNA) where: Base-Base interactions energy: -425.405 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.043 local terms energy: -132.526623 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -48.446 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: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -562.541909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.541909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.794970 (E_RNA) where: Base-Base interactions energy: -420.865 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.289 local terms energy: -141.640581 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -48.750 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: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -516.035138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.035138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.264910 (E_RNA) where: Base-Base interactions energy: -400.568 where: short stacking energy: -146.676 Base-Backbone interact. energy: 0.636 local terms energy: -116.332955 where: bonds (distance) C4'-P energy: -10.825 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -46.608 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: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -622.298818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.298818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.567695 (E_RNA) where: Base-Base interactions energy: -453.048 where: short stacking energy: -175.309 Base-Backbone interact. energy: -0.128 local terms energy: -169.391789 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -52.216 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: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -593.893090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.893090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.294093 (E_RNA) where: Base-Base interactions energy: -440.990 where: short stacking energy: -173.259 Base-Backbone interact. energy: -0.002 local terms energy: -153.382470 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -606.865514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.865514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.169593 (E_RNA) where: Base-Base interactions energy: -436.280 where: short stacking energy: -172.516 Base-Backbone interact. energy: -0.003 local terms energy: -170.886416 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -49.149 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: 347 Temperature: 1.050000 Total energy: -579.686932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.686932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.261795 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.001 local terms energy: -152.469158 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -49.142 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: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -581.457965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.457965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.752803 (E_RNA) where: Base-Base interactions energy: -425.034 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.001 local terms energy: -157.001184 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -576.423835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.423835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.810259 (E_RNA) where: Base-Base interactions energy: -425.983 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.001 local terms energy: -150.827054 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -50.066 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: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -561.787541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.787541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.219956 (E_RNA) where: Base-Base interactions energy: -415.815 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.002 local terms energy: -146.402517 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -47.410 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: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -561.999128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.999128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.265542 (E_RNA) where: Base-Base interactions energy: -412.698 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.008 local terms energy: -149.559795 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -48.598 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: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -555.627782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.627782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.354511 (E_RNA) where: Base-Base interactions energy: -413.256 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.122 local terms energy: -143.656438 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -538.828503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.828503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.108301 (E_RNA) where: Base-Base interactions energy: -416.121 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.585 local terms energy: -122.655381 where: bonds (distance) C4'-P energy: -8.785 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -610.170087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.170087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.438161 (E_RNA) where: Base-Base interactions energy: -447.945 where: short stacking energy: -173.649 Base-Backbone interact. energy: -0.001 local terms energy: -162.491893 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -50.446 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: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -601.662178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.662178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.825243 (E_RNA) where: Base-Base interactions energy: -440.139 where: short stacking energy: -172.109 Base-Backbone interact. energy: -0.197 local terms energy: -161.489240 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -50.871 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: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -598.746470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.746470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.889282 (E_RNA) where: Base-Base interactions energy: -425.126 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.000 local terms energy: -173.762426 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.517 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: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -602.599080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.599080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.207986 (E_RNA) where: Base-Base interactions energy: -434.712 where: short stacking energy: -168.601 Base-Backbone interact. energy: -0.001 local terms energy: -168.495138 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -51.462 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: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -579.785676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.785676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.873154 (E_RNA) where: Base-Base interactions energy: -422.223 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.042 local terms energy: -157.607381 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -48.308 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: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -576.419323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.419323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.897721 (E_RNA) where: Base-Base interactions energy: -435.575 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.000 local terms energy: -141.321924 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -48.750 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: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -568.229541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.229541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.359512 (E_RNA) where: Base-Base interactions energy: -424.802 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.351 local terms energy: -143.206024 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -48.453 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: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -570.993831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.993831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.193113 (E_RNA) where: Base-Base interactions energy: -428.143 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.000 local terms energy: -143.365074 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -547.398582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.398582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.023028 (E_RNA) where: Base-Base interactions energy: -409.078 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.001 local terms energy: -138.944284 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -48.893 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: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -541.651780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.651780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.966417 (E_RNA) where: Base-Base interactions energy: -414.287 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.009 local terms energy: -127.671101 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -48.143 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: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -608.893829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.893829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.983788 (E_RNA) where: Base-Base interactions energy: -446.451 where: short stacking energy: -172.537 Base-Backbone interact. energy: -0.005 local terms energy: -162.527918 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -50.073 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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -606.385133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.385133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.496635 (E_RNA) where: Base-Base interactions energy: -446.872 where: short stacking energy: -171.726 Base-Backbone interact. energy: -0.157 local terms energy: -159.468228 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.459 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: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -590.471682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.471682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.738567 (E_RNA) where: Base-Base interactions energy: -433.155 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.040 local terms energy: -157.543021 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.521 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: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -581.637441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.637441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.921531 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.005 local terms energy: -151.730388 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -50.407 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: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -596.805874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.805874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.977889 (E_RNA) where: Base-Base interactions energy: -433.162 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.002 local terms energy: -163.813961 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -49.584 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: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -584.526248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.526248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.153071 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.000 local terms energy: -148.847251 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -566.988149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.988149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.452482 (E_RNA) where: Base-Base interactions energy: -414.855 where: short stacking energy: -158.487 Base-Backbone interact. energy: -0.049 local terms energy: -152.557308 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -563.199837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.199837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.288387 (E_RNA) where: Base-Base interactions energy: -423.865 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.162 local terms energy: -139.261328 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -48.579 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: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -559.274061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.274061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.464301 (E_RNA) where: Base-Base interactions energy: -416.526 where: short stacking energy: -159.945 Base-Backbone interact. energy: -0.001 local terms energy: -142.937594 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -47.969 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: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -542.260758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.260758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.431284 (E_RNA) where: Base-Base interactions energy: -405.433 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.212 local terms energy: -137.786358 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 1.171 (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: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -609.299002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.299002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.379589 (E_RNA) where: Base-Base interactions energy: -449.039 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.004 local terms energy: -160.336680 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -50.386 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: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -597.959269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.959269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.526601 (E_RNA) where: Base-Base interactions energy: -436.367 where: short stacking energy: -167.510 Base-Backbone interact. energy: 1.342 local terms energy: -163.501870 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -52.362 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: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -586.150823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.150823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.444106 (E_RNA) where: Base-Base interactions energy: -432.604 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.003 local terms energy: -153.837345 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -48.920 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: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -596.582311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.582311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.780559 (E_RNA) where: Base-Base interactions energy: -430.352 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.036 local terms energy: -166.392849 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -50.546 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: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -581.949046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.949046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.575920 (E_RNA) where: Base-Base interactions energy: -430.045 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.002 local terms energy: -152.529257 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.627 (S_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: 350 Temperature: 1.150000 Total energy: -578.798186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.798186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.178592 (E_RNA) where: Base-Base interactions energy: -437.533 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.001 local terms energy: -141.644295 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -50.634 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: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -562.022984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.022984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.542699 (E_RNA) where: Base-Base interactions energy: -410.276 where: short stacking energy: -150.785 Base-Backbone interact. energy: -0.011 local terms energy: -152.773557 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -566.121816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.121816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.327042 (E_RNA) where: Base-Base interactions energy: -412.620 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.595 local terms energy: -153.112707 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -47.894 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: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -551.110428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.110428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.499517 (E_RNA) where: Base-Base interactions energy: -422.278 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.001 local terms energy: -129.220977 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -48.139 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: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -554.390466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.390466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.664678 (E_RNA) where: Base-Base interactions energy: -415.368 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.280 local terms energy: -139.016241 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -46.527 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: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -618.305155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.305155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.435367 (E_RNA) where: Base-Base interactions energy: -453.210 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.004 local terms energy: -165.221488 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.921 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: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -591.914512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.914512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.085085 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.010 local terms energy: -160.752028 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.493 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: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -592.297783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.297783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.468115 (E_RNA) where: Base-Base interactions energy: -432.424 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.001 local terms energy: -160.043067 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -50.108 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: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -587.399847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.399847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.653282 (E_RNA) where: Base-Base interactions energy: -435.626 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.004 local terms energy: -152.022897 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -49.738 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: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -589.390051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.390051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.461438 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.005 local terms energy: -159.271461 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -576.908746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.908746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.240057 (E_RNA) where: Base-Base interactions energy: -428.389 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.002 local terms energy: -148.848877 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -47.705 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -567.474453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.474453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.857087 (E_RNA) where: Base-Base interactions energy: -418.356 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.060 local terms energy: -149.861012 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -569.087453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.087453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.508777 (E_RNA) where: Base-Base interactions energy: -411.411 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.001 local terms energy: -158.563847 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -548.350491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.350491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.647750 (E_RNA) where: Base-Base interactions energy: -413.181 where: short stacking energy: -157.709 Base-Backbone interact. energy: 0.920 local terms energy: -136.387067 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -50.352 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: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -540.036750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.036750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.475703 (E_RNA) where: Base-Base interactions energy: -396.272 where: short stacking energy: -148.008 Base-Backbone interact. energy: -0.211 local terms energy: -143.992868 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -47.946 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: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -594.062261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.062261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.654873 (E_RNA) where: Base-Base interactions energy: -440.014 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.007 local terms energy: -154.633356 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -49.038 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: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -608.118682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.118682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.272230 (E_RNA) where: Base-Base interactions energy: -442.625 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.000 local terms energy: -165.647278 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -48.893 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: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -596.756784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.756784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.952397 (E_RNA) where: Base-Base interactions energy: -432.668 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.001 local terms energy: -164.283579 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -50.852 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: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -591.795617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.795617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.921503 (E_RNA) where: Base-Base interactions energy: -435.187 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.002 local terms energy: -156.732063 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.381 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: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -580.920586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.920586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.252712 (E_RNA) where: Base-Base interactions energy: -421.002 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.003 local terms energy: -160.247273 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -48.875 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: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -581.675743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.675743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.908287 (E_RNA) where: Base-Base interactions energy: -433.057 where: short stacking energy: -169.767 Base-Backbone interact. energy: -0.043 local terms energy: -148.808317 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -46.965 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: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -575.195547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.195547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.452008 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.001 local terms energy: -150.338773 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -48.705 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: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -552.340308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.340308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.701008 (E_RNA) where: Base-Base interactions energy: -409.944 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.003 local terms energy: -142.753760 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -49.745 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: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -567.243321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.243321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.533433 (E_RNA) where: Base-Base interactions energy: -413.032 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.001 local terms energy: -154.500795 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -51.192 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: 352 Temperature: 1.350000 Total energy: -545.205420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.205420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.936000 (E_RNA) where: Base-Base interactions energy: -402.567 where: short stacking energy: -157.298 Base-Backbone interact. energy: 0.005 local terms energy: -143.970980 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -594.854844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.854844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.943085 (E_RNA) where: Base-Base interactions energy: -439.967 where: short stacking energy: -173.055 Base-Backbone interact. energy: -0.015 local terms energy: -154.961012 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -46.250 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: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -607.322849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.322849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.526574 (E_RNA) where: Base-Base interactions energy: -445.773 where: short stacking energy: -174.920 Base-Backbone interact. energy: -0.001 local terms energy: -161.753316 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -49.573 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: 353 Temperature: 1.000000 Total energy: -586.604481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.604481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.789414 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.003 local terms energy: -152.764767 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -50.154 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: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -582.377001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.377001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.523913 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.000 local terms energy: -154.511691 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -46.621 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: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -585.316733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.316733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.534452 (E_RNA) where: Base-Base interactions energy: -430.777 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.003 local terms energy: -154.753693 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -49.012 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: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -583.159999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.159999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.293788 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.125 local terms energy: -156.925246 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -48.423 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: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -560.324285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.324285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.888283 (E_RNA) where: Base-Base interactions energy: -412.290 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.002 local terms energy: -148.596706 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -51.351 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: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -560.764238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.764238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.197642 (E_RNA) where: Base-Base interactions energy: -417.499 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.003 local terms energy: -143.695594 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -48.773 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: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -541.736399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.736399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.964388 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -158.987 Base-Backbone interact. energy: 0.706 local terms energy: -124.268076 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -47.227 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: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -549.910047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.910047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.122565 (E_RNA) where: Base-Base interactions energy: -412.663 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.003 local terms energy: -137.456156 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -48.050 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: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -613.622701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.622701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.807771 (E_RNA) where: Base-Base interactions energy: -447.221 where: short stacking energy: -172.808 Base-Backbone interact. energy: -0.001 local terms energy: -166.585620 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -50.744 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: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -597.589001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.589001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.717272 (E_RNA) where: Base-Base interactions energy: -443.929 where: short stacking energy: -174.704 Base-Backbone interact. energy: -0.006 local terms energy: -153.782870 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -50.565 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: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -592.309222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.309222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.430349 (E_RNA) where: Base-Base interactions energy: -442.520 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.001 local terms energy: -149.909404 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -46.382 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: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -581.193520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.193520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.629420 (E_RNA) where: Base-Base interactions energy: -437.372 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.003 local terms energy: -144.253697 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -47.739 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: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -583.683972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.683972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.054073 (E_RNA) where: Base-Base interactions energy: -428.719 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.002 local terms energy: -155.333548 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -48.313 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: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -585.577161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.645141 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.004 local terms energy: -152.663171 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.497 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: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -568.974965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.974965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.611779 (E_RNA) where: Base-Base interactions energy: -417.938 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.003 local terms energy: -151.670949 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -50.215 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: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -559.418691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.418691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.378934 (E_RNA) where: Base-Base interactions energy: -418.647 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.002 local terms energy: -141.730695 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -47.704 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: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -553.725591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.725591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.358567 (E_RNA) where: Base-Base interactions energy: -415.006 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.044 local terms energy: -139.386627 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -527.083828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.083828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.485130 (E_RNA) where: Base-Base interactions energy: -403.491 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.055 local terms energy: -123.939169 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -43.501 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: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -616.123221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.123221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.248910 (E_RNA) where: Base-Base interactions energy: -447.777 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.000 local terms energy: -168.471377 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -51.227 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: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -597.374640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.374640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.580155 (E_RNA) where: Base-Base interactions energy: -444.498 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.002 local terms energy: -153.080042 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -49.498 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: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -595.079984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.079984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.168630 (E_RNA) where: Base-Base interactions energy: -436.063 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.239 local terms energy: -158.866732 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -48.429 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: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -597.521415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.521415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.737911 (E_RNA) where: Base-Base interactions energy: -440.815 where: short stacking energy: -171.846 Base-Backbone interact. energy: -0.128 local terms energy: -156.795222 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -51.200 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: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -584.489543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.489543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.657347 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.002 local terms energy: -154.179617 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.492 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: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -580.041078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.041078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.494768 (E_RNA) where: Base-Base interactions energy: -433.019 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.043 local terms energy: -147.432592 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -49.336 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: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -584.398038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.398038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.551295 (E_RNA) where: Base-Base interactions energy: -434.462 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.001 local terms energy: -150.088284 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -50.595 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: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -559.033909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.033909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.876657 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.004 local terms energy: -147.093386 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -46.845 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: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -565.220813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.220813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.831398 (E_RNA) where: Base-Base interactions energy: -419.862 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.041 local terms energy: -148.122169 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -528.524420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.524420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.952673 (E_RNA) where: Base-Base interactions energy: -394.994 where: short stacking energy: -149.097 Base-Backbone interact. energy: -0.012 local terms energy: -133.946391 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -44.267 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: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -611.806444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.806444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.109803 (E_RNA) where: Base-Base interactions energy: -444.589 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.042 local terms energy: -167.478741 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -49.298 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: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -605.111643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.111643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.310666 (E_RNA) where: Base-Base interactions energy: -435.809 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.005 local terms energy: -169.497178 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -49.138 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -592.172336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.172336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.913015 (E_RNA) where: Base-Base interactions energy: -434.547 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.002 local terms energy: -158.363433 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -49.504 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: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -592.855038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.855038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.938844 (E_RNA) where: Base-Base interactions energy: -433.426 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.001 local terms energy: -159.511580 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -48.876 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: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -580.800407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.800407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.111723 (E_RNA) where: Base-Base interactions energy: -423.881 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.637 local terms energy: -156.593940 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -48.416 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: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -577.256894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.256894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.401090 (E_RNA) where: Base-Base interactions energy: -421.139 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.002 local terms energy: -156.260288 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.468 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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -563.772752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.772752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.969249 (E_RNA) where: Base-Base interactions energy: -414.865 where: short stacking energy: -154.274 Base-Backbone interact. energy: -0.078 local terms energy: -149.026619 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.825 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: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -550.216554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.216554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.707640 (E_RNA) where: Base-Base interactions energy: -408.503 where: short stacking energy: -153.885 Base-Backbone interact. energy: 1.492 local terms energy: -143.697045 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -46.885 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: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -548.798132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.798132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.169676 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.007 local terms energy: -135.390632 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -48.712 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: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -507.518650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.518650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.513040 (E_RNA) where: Base-Base interactions energy: -381.743 where: short stacking energy: -144.215 Base-Backbone interact. energy: -0.078 local terms energy: -126.692026 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -41.951 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: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -608.711700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.711700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.781837 (E_RNA) where: Base-Base interactions energy: -443.712 where: short stacking energy: -174.602 Base-Backbone interact. energy: -0.042 local terms energy: -165.027389 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -50.136 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: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -600.412478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.412478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.598634 (E_RNA) where: Base-Base interactions energy: -442.805 where: short stacking energy: -173.195 Base-Backbone interact. energy: -0.003 local terms energy: -157.790421 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.529 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: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -586.572596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.572596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.014139 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.068 local terms energy: -158.437762 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -46.548 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: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -590.517329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.517329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719701 (E_RNA) where: Base-Base interactions energy: -435.271 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.001 local terms energy: -155.448138 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.611 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: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -579.750537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.750537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.089225 (E_RNA) where: Base-Base interactions energy: -425.273 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.157 local terms energy: -154.659876 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -47.751 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: 357 Temperature: 1.150000 Total energy: -582.923962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.923962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.143386 (E_RNA) where: Base-Base interactions energy: -430.765 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.002 local terms energy: -152.991153 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -571.978858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.978858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.354420 (E_RNA) where: Base-Base interactions energy: -419.169 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.003 local terms energy: -153.182239 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -49.293 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: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -564.807093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.807093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.141958 (E_RNA) where: Base-Base interactions energy: -421.260 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.001 local terms energy: -143.881124 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -46.294 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: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -557.010386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.010386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.363523 (E_RNA) where: Base-Base interactions energy: -420.878 where: short stacking energy: -163.489 Base-Backbone interact. energy: 0.282 local terms energy: -136.768268 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.138 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: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -526.671170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.671170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.935828 (E_RNA) where: Base-Base interactions energy: -400.940 where: short stacking energy: -151.091 Base-Backbone interact. energy: -0.003 local terms energy: -125.992100 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -44.358 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: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -605.831983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.831983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.051356 (E_RNA) where: Base-Base interactions energy: -441.633 where: short stacking energy: -168.173 Base-Backbone interact. energy: 0.895 local terms energy: -166.378589 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -604.721440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.721440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.840338 (E_RNA) where: Base-Base interactions energy: -444.241 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.124 local terms energy: -160.475677 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.171 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: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -601.630000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.630000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.909371 (E_RNA) where: Base-Base interactions energy: -443.182 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.239 local terms energy: -158.488845 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.507 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: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -589.607668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.607668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.776089 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.016 local terms energy: -158.529906 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -45.955 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: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -586.247166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.247166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.553808 (E_RNA) where: Base-Base interactions energy: -430.995 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.005 local terms energy: -155.554150 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -49.829 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: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -566.347030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.347030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.686396 (E_RNA) where: Base-Base interactions energy: -421.671 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.002 local terms energy: -145.013413 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -47.775 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: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -565.276458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.276458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.772739 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.002 local terms energy: -139.970519 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -48.156 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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -564.170843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.170843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.696718 (E_RNA) where: Base-Base interactions energy: -420.957 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.239 local terms energy: -146.665312 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -534.253235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.253235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.881060 (E_RNA) where: Base-Base interactions energy: -397.661 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.002 local terms energy: -137.217657 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -48.305 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -550.946652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.946652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.434367 (E_RNA) where: Base-Base interactions energy: -408.979 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.292 local terms energy: -142.163117 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -48.023 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: 359 Temperature: 0.900000 Total energy: -608.441882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.441882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.531096 (E_RNA) where: Base-Base interactions energy: -445.123 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.004 local terms energy: -163.403801 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -51.415 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: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -605.131270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.131270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.196561 (E_RNA) where: Base-Base interactions energy: -440.231 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.016 local terms energy: -164.949732 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.417 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: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -597.165025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.165025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.299613 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.001 local terms energy: -163.036072 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -50.627 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: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -593.048314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.048314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.435911 (E_RNA) where: Base-Base interactions energy: -431.730 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.097 local terms energy: -164.912418 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -590.410836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.410836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.545810 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.000 local terms energy: -160.932851 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -50.544 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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -580.565658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.565658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.676459 (E_RNA) where: Base-Base interactions energy: -423.784 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.002 local terms energy: -156.891073 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -48.932 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: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -571.324491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.324491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.896924 (E_RNA) where: Base-Base interactions energy: -416.191 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.001 local terms energy: -155.704801 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -46.365 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: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -558.424730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.424730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.594171 (E_RNA) where: Base-Base interactions energy: -418.123 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.008 local terms energy: -140.463376 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -44.761 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: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -538.841188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.841188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.371343 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.010 local terms energy: -123.102558 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -45.466 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: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -537.673559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.673559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.756236 (E_RNA) where: Base-Base interactions energy: -400.443 where: short stacking energy: -148.042 Base-Backbone interact. energy: -0.067 local terms energy: -137.246323 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -49.007 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: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -608.014076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.014076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.215546 (E_RNA) where: Base-Base interactions energy: -436.585 where: short stacking energy: -172.565 Base-Backbone interact. energy: -0.001 local terms energy: -171.629291 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -50.684 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: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -607.190671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.190671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.318504 (E_RNA) where: Base-Base interactions energy: -442.803 where: short stacking energy: -175.900 Base-Backbone interact. energy: -0.002 local terms energy: -164.513450 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -50.939 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: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -601.840111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.840111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.217693 (E_RNA) where: Base-Base interactions energy: -439.406 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.004 local terms energy: -162.807747 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.578 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: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -588.053648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.053648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.099963 (E_RNA) where: Base-Base interactions energy: -440.510 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.002 local terms energy: -147.588788 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -50.462 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: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -586.258926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.258926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.720349 (E_RNA) where: Base-Base interactions energy: -428.571 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.001 local terms energy: -158.777276 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -584.821676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.821676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.961551 (E_RNA) where: Base-Base interactions energy: -422.394 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.000 local terms energy: -162.567480 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -52.239 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: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -567.362418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.362418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.748601 (E_RNA) where: Base-Base interactions energy: -420.909 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.004 local terms energy: -146.835322 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -45.771 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: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -562.251682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.251682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.630001 (E_RNA) where: Base-Base interactions energy: -411.708 where: short stacking energy: -152.490 Base-Backbone interact. energy: -0.306 local terms energy: -150.761496 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -558.207644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.207644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.759044 (E_RNA) where: Base-Base interactions energy: -415.443 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.033 local terms energy: -143.283115 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -49.457 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: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -542.167917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.167917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.546118 (E_RNA) where: Base-Base interactions energy: -422.962 where: short stacking energy: -157.940 Base-Backbone interact. energy: 2.630 local terms energy: -122.213751 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -48.274 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: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -607.172699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.172699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.359508 (E_RNA) where: Base-Base interactions energy: -437.404 where: short stacking energy: -172.125 Base-Backbone interact. energy: -0.000 local terms energy: -169.955486 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.907 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: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -606.771907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.771907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.180807 (E_RNA) where: Base-Base interactions energy: -442.329 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.060 local terms energy: -164.791631 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -50.537 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: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -597.132357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.132357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.642894 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.041 local terms energy: -164.897322 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -49.798 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: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -587.484355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.484355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.742751 (E_RNA) where: Base-Base interactions energy: -431.224 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.043 local terms energy: -156.476079 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -52.048 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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -584.158799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.158799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.386023 (E_RNA) where: Base-Base interactions energy: -423.715 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.075 local terms energy: -160.595941 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.430 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: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -573.023331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.023331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.717523 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -174.423 Base-Backbone interact. energy: -0.247 local terms energy: -141.524812 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -588.114228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.114228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.484302 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.006 local terms energy: -157.646306 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -50.854 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: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -560.860435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.860435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.388505 (E_RNA) where: Base-Base interactions energy: -418.897 where: short stacking energy: -162.070 Base-Backbone interact. energy: 0.976 local terms energy: -143.467303 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -49.369 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: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -563.854868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.854868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.163919 (E_RNA) where: Base-Base interactions energy: -421.410 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.083 local terms energy: -142.671247 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -48.108 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: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -553.267353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.267353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.646193 (E_RNA) where: Base-Base interactions energy: -415.645 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.129 local terms energy: -137.872608 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -46.685 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: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -607.835375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.835375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.071083 (E_RNA) where: Base-Base interactions energy: -442.896 where: short stacking energy: -173.728 Base-Backbone interact. energy: -0.001 local terms energy: -165.173136 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -52.036 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: 362 Temperature: 0.950000 Total energy: -602.850609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.850609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.959167 (E_RNA) where: Base-Base interactions energy: -434.865 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.002 local terms energy: -168.092243 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -52.352 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: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -597.039810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.039810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.445803 (E_RNA) where: Base-Base interactions energy: -434.157 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.001 local terms energy: -163.287712 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -50.594 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: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -599.094408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.094408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.414608 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.003 local terms energy: -159.683872 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -50.525 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: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -586.587145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.587145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.772341 (E_RNA) where: Base-Base interactions energy: -437.106 where: short stacking energy: -172.061 Base-Backbone interact. energy: -0.001 local terms energy: -149.665613 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -49.880 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: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -571.292927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.292927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.588963 (E_RNA) where: Base-Base interactions energy: -422.190 where: short stacking energy: -162.712 Base-Backbone interact. energy: 0.287 local terms energy: -149.685523 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -49.417 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: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -554.427815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.427815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.008070 (E_RNA) where: Base-Base interactions energy: -408.394 where: short stacking energy: -156.628 Base-Backbone interact. energy: 0.103 local terms energy: -146.717109 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -46.095 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: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -563.891776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.891776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.225005 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.002 local terms energy: -145.022104 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -47.055 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: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -552.154758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.154758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.502665 (E_RNA) where: Base-Base interactions energy: -400.303 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.004 local terms energy: -152.196113 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.700 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: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -538.842656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.842656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.068759 (E_RNA) where: Base-Base interactions energy: -403.020 where: short stacking energy: -150.712 Base-Backbone interact. energy: -0.001 local terms energy: -136.185183 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -614.404251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.404251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.644801 (E_RNA) where: Base-Base interactions energy: -440.845 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.001 local terms energy: -173.798711 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -52.859 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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -603.389751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.389751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.675704 (E_RNA) where: Base-Base interactions energy: -440.625 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.002 local terms energy: -163.048879 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -49.953 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: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -598.698305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.698305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.737355 (E_RNA) where: Base-Base interactions energy: -436.355 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.132 local terms energy: -162.250650 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -51.368 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: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -585.203188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.203188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.466602 (E_RNA) where: Base-Base interactions energy: -435.864 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.015 local terms energy: -149.587628 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -48.070 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: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -586.632741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.632741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.832858 (E_RNA) where: Base-Base interactions energy: -434.486 where: short stacking energy: -168.665 Base-Backbone interact. energy: 0.585 local terms energy: -152.931328 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -49.696 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: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -566.879331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.879331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.416203 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.007 local terms energy: -145.736572 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -553.161902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.161902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.391923 (E_RNA) where: Base-Base interactions energy: -417.267 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.005 local terms energy: -136.119479 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -45.384 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: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -560.651076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.651076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.839445 (E_RNA) where: Base-Base interactions energy: -429.580 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.002 local terms energy: -131.257110 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -6.971 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -48.274 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: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -558.477134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.477134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.602905 (E_RNA) where: Base-Base interactions energy: -412.593 where: short stacking energy: -148.100 Base-Backbone interact. energy: 0.931 local terms energy: -146.940271 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -50.350 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: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -558.375401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.375401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.008892 (E_RNA) where: Base-Base interactions energy: -414.217 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.001 local terms energy: -144.791123 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -49.344 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: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -612.782540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.782540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.135813 (E_RNA) where: Base-Base interactions energy: -442.370 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.157 local terms energy: -170.608652 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -49.743 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: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -610.296090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.296090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.467739 (E_RNA) where: Base-Base interactions energy: -443.543 where: short stacking energy: -169.013 Base-Backbone interact. energy: 0.989 local terms energy: -170.115967 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -592.259634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.259634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.595897 (E_RNA) where: Base-Base interactions energy: -428.031 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.124 local terms energy: -164.441661 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -49.748 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: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -588.343899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.343899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.844423 (E_RNA) where: Base-Base interactions energy: -437.460 where: short stacking energy: -170.913 Base-Backbone interact. energy: -0.043 local terms energy: -152.602608 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -576.763748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.763748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.979466 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.001 local terms energy: -144.581236 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -50.141 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: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -572.541528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.541528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.965934 (E_RNA) where: Base-Base interactions energy: -419.056 where: short stacking energy: -161.271 Base-Backbone interact. energy: 0.253 local terms energy: -154.162670 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.322 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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -567.346069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.346069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.771856 (E_RNA) where: Base-Base interactions energy: -423.709 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.001 local terms energy: -144.062012 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.325 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: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -536.100458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.100458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.024027 (E_RNA) where: Base-Base interactions energy: -404.622 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.053 local terms energy: -132.348342 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.924 (S_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: 364 Temperature: 1.300000 Total energy: -563.747211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.747211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.109792 (E_RNA) where: Base-Base interactions energy: -422.899 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.003 local terms energy: -141.207659 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -48.534 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: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -554.106358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.106358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.815756 (E_RNA) where: Base-Base interactions energy: -418.408 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.003 local terms energy: -136.404858 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -47.405 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: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -606.249466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.249466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.276257 (E_RNA) where: Base-Base interactions energy: -453.143 where: short stacking energy: -178.970 Base-Backbone interact. energy: -0.002 local terms energy: -153.361166 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -600.700138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.700138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.910852 (E_RNA) where: Base-Base interactions energy: -444.952 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.001 local terms energy: -155.957968 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -51.379 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: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -596.684052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.684052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.947547 (E_RNA) where: Base-Base interactions energy: -439.296 where: short stacking energy: -167.894 Base-Backbone interact. energy: 0.768 local terms energy: -158.419802 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -50.832 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: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -575.035677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.035677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.604575 (E_RNA) where: Base-Base interactions energy: -417.016 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.290 local terms energy: -158.298891 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -50.689 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: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -569.057030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.057030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.310567 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.006 local terms energy: -143.470982 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.400 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -575.425340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.425340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.647207 (E_RNA) where: Base-Base interactions energy: -428.747 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.012 local terms energy: -146.887906 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -47.364 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: 365 Temperature: 1.200000 Total energy: -569.421448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.421448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.713322 (E_RNA) where: Base-Base interactions energy: -420.333 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.003 local terms energy: -149.377212 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -48.819 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: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -560.379368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.379368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.672202 (E_RNA) where: Base-Base interactions energy: -420.201 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.001 local terms energy: -140.469698 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -50.065 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: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -551.772492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.772492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.603084 (E_RNA) where: Base-Base interactions energy: -412.597 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.137 local terms energy: -139.869073 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -47.469 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: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -546.617857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.617857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.211789 (E_RNA) where: Base-Base interactions energy: -404.411 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.131 local terms energy: -142.668925 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -47.827 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: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -606.054236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.054236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.335962 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.001 local terms energy: -169.964768 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -598.266324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.266324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.371985 (E_RNA) where: Base-Base interactions energy: -442.079 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.043 local terms energy: -156.250769 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -51.478 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: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -592.458565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.458565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.664071 (E_RNA) where: Base-Base interactions energy: -432.511 where: short stacking energy: -166.521 Base-Backbone interact. energy: 0.649 local terms energy: -160.801546 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.610 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: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -579.213319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.213319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.352854 (E_RNA) where: Base-Base interactions energy: -427.800 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.003 local terms energy: -151.656637 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -581.756810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.756810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.811142 (E_RNA) where: Base-Base interactions energy: -424.443 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.003 local terms energy: -157.365173 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -49.501 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: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -557.696632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.696632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.094801 (E_RNA) where: Base-Base interactions energy: -415.209 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.212 local terms energy: -143.921796 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -576.762047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.762047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.296002 (E_RNA) where: Base-Base interactions energy: -419.505 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.006 local terms energy: -157.785664 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -51.500 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: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -557.462334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.462334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487345 (E_RNA) where: Base-Base interactions energy: -419.300 where: short stacking energy: -151.347 Base-Backbone interact. energy: 1.065 local terms energy: -139.252094 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -48.739 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: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -551.318776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.318776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.843336 (E_RNA) where: Base-Base interactions energy: -415.959 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.123 local terms energy: -135.761476 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -47.227 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -562.183961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.183961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.336371 (E_RNA) where: Base-Base interactions energy: -411.321 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.001 local terms energy: -151.014583 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -49.395 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: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -608.896833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.896833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.989932 (E_RNA) where: Base-Base interactions energy: -440.292 where: short stacking energy: -174.606 Base-Backbone interact. energy: -0.001 local terms energy: -168.831611 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -604.856608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.856608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.236474 (E_RNA) where: Base-Base interactions energy: -435.141 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.005 local terms energy: -170.449206 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -593.322010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.322010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.786263 (E_RNA) where: Base-Base interactions energy: -435.954 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.044 local terms energy: -157.788453 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.687 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: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -594.392302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.392302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.472720 (E_RNA) where: Base-Base interactions energy: -440.694 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.157 local terms energy: -153.622153 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -49.839 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: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -584.013438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.013438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.283398 (E_RNA) where: Base-Base interactions energy: -433.618 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.002 local terms energy: -150.663472 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -49.439 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: 367 Temperature: 1.150000 Total energy: -567.765082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.765082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.003235 (E_RNA) where: Base-Base interactions energy: -412.159 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.002 local terms energy: -155.842826 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -48.669 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: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -549.162329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.162329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.837033 (E_RNA) where: Base-Base interactions energy: -401.953 where: short stacking energy: -154.490 Base-Backbone interact. energy: -0.003 local terms energy: -147.881252 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -47.522 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: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -557.489050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.489050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.892868 (E_RNA) where: Base-Base interactions energy: -419.386 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.002 local terms energy: -138.504483 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -50.630 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: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -546.643351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.643351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.954368 (E_RNA) where: Base-Base interactions energy: -408.073 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.002 local terms energy: -138.878974 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -46.851 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: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -554.759988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.759988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.745862 (E_RNA) where: Base-Base interactions energy: -411.155 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.287 local terms energy: -144.303919 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -609.741951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.741951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.815427 (E_RNA) where: Base-Base interactions energy: -446.583 where: short stacking energy: -176.270 Base-Backbone interact. energy: -0.001 local terms energy: -164.070246 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -603.643481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.643481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.922757 (E_RNA) where: Base-Base interactions energy: -446.899 where: short stacking energy: -173.938 Base-Backbone interact. energy: -0.000 local terms energy: -157.023152 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -52.003 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: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -594.226057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.362336 (E_RNA) where: Base-Base interactions energy: -430.764 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.428 local terms energy: -163.170518 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -51.432 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: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -585.283248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.283248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.465382 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.008 local terms energy: -154.057406 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -51.703 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: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -593.357215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.357215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.567071 (E_RNA) where: Base-Base interactions energy: -430.457 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.002 local terms energy: -163.107698 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -48.784 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: 368 Temperature: 1.150000 Total energy: -577.322667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.322667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.367722 (E_RNA) where: Base-Base interactions energy: -427.104 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.006 local terms energy: -150.257324 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -48.345 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: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -564.274645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.274645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.550853 (E_RNA) where: Base-Base interactions energy: -419.243 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.001 local terms energy: -145.306784 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -47.727 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: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -553.196878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.196878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.605177 (E_RNA) where: Base-Base interactions energy: -429.638 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.009 local terms energy: -124.663836 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -571.229200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.229200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.492778 (E_RNA) where: Base-Base interactions energy: -419.990 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.001 local terms energy: -151.501949 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -50.015 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: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -536.960312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.960312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.070321 (E_RNA) where: Base-Base interactions energy: -405.156 where: short stacking energy: -151.555 Base-Backbone interact. energy: -0.171 local terms energy: -131.743795 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -48.796 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: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -609.488551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.488551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.827829 (E_RNA) where: Base-Base interactions energy: -433.417 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.043 local terms energy: -177.261447 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -604.947015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.947015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.230553 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -167.113 Base-Backbone interact. energy: -0.001 local terms energy: -167.686063 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -51.677 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: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -596.623873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.623873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.830558 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.007 local terms energy: -163.700941 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.508 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: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -579.826104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.092285 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.000 local terms energy: -147.409058 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.545 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -592.074046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.074046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.329833 (E_RNA) where: Base-Base interactions energy: -435.105 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.001 local terms energy: -157.223257 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -49.745 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: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -580.291097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.291097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.816788 (E_RNA) where: Base-Base interactions energy: -427.400 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.001 local terms energy: -153.415117 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.030 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: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -549.220935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.220935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.842546 (E_RNA) where: Base-Base interactions energy: -409.136 where: short stacking energy: -155.924 Base-Backbone interact. energy: 0.524 local terms energy: -141.230406 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -47.280 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: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -565.379132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.379132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.709681 (E_RNA) where: Base-Base interactions energy: -418.021 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.003 local terms energy: -147.685808 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -48.910 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: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -561.138427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.138427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.590266 (E_RNA) where: Base-Base interactions energy: -424.914 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.285 local terms energy: -136.391621 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -47.445 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: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -547.808606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.808606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.347090 (E_RNA) where: Base-Base interactions energy: -407.618 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.167 local terms energy: -140.562472 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.277 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: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -612.275961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.275961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.542223 (E_RNA) where: Base-Base interactions energy: -451.770 where: short stacking energy: -177.793 Base-Backbone interact. energy: -0.280 local terms energy: -160.491963 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -52.045 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: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -602.590304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.590304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.897440 (E_RNA) where: Base-Base interactions energy: -431.501 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.005 local terms energy: -171.391640 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -50.027 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: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -593.690608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.690608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.067537 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -166.216 Base-Backbone interact. energy: -0.002 local terms energy: -161.806715 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -50.053 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: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -596.300056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.300056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.471931 (E_RNA) where: Base-Base interactions energy: -438.366 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.082 local terms energy: -158.023458 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -52.123 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: 370 Temperature: 1.100000 Total energy: -592.044157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.044157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.349746 (E_RNA) where: Base-Base interactions energy: -432.942 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.157 local terms energy: -159.251181 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -50.244 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: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -583.015538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.015538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.637579 (E_RNA) where: Base-Base interactions energy: -426.915 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.587 local terms energy: -156.135788 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.394 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: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -576.346604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.346604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.567178 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.295 local terms energy: -151.772871 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -50.432 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: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -562.593893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.593893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841802 (E_RNA) where: Base-Base interactions energy: -414.648 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.002 local terms energy: -148.191561 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -49.331 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: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -556.135907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.135907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.985544 (E_RNA) where: Base-Base interactions energy: -409.818 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.013 local terms energy: -147.154781 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -49.149 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: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -537.753107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.753107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.289739 (E_RNA) where: Base-Base interactions energy: -406.632 where: short stacking energy: -151.199 Base-Backbone interact. energy: -0.005 local terms energy: -131.652091 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -43.633 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: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -608.696348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.696348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.906453 (E_RNA) where: Base-Base interactions energy: -444.416 where: short stacking energy: -173.427 Base-Backbone interact. energy: -0.588 local terms energy: -163.902702 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -51.807 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: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -610.097794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.097794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.185723 (E_RNA) where: Base-Base interactions energy: -452.319 where: short stacking energy: -172.112 Base-Backbone interact. energy: -0.001 local terms energy: -158.124945 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -598.841690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.841690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.140415 (E_RNA) where: Base-Base interactions energy: -433.908 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.362 local terms energy: -164.964438 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -595.061112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.061112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.255699 (E_RNA) where: Base-Base interactions energy: -429.854 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.736 local terms energy: -164.665691 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -50.592 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: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -592.587678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.587678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.805787 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.005 local terms energy: -156.759609 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -49.848 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: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -586.802692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.802692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.132554 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.001 local terms energy: -153.892508 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -50.577 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: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -573.026305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.026305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.408349 (E_RNA) where: Base-Base interactions energy: -428.061 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.002 local terms energy: -145.345797 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.699 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: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -560.529082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.529082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.708689 (E_RNA) where: Base-Base interactions energy: -420.078 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.076 local terms energy: -140.554216 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -50.881 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: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -558.490192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.490192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.114503 (E_RNA) where: Base-Base interactions energy: -413.305 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.000 local terms energy: -145.809251 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -51.147 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: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -531.977822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.977822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.577518 (E_RNA) where: Base-Base interactions energy: -393.234 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.307 local terms energy: -139.036454 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -48.456 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: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -607.277757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.277757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.548877 (E_RNA) where: Base-Base interactions energy: -431.399 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.042 local terms energy: -176.108374 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -52.098 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: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -597.511310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.511310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.786308 (E_RNA) where: Base-Base interactions energy: -436.853 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.000 local terms energy: -160.933086 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -48.178 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: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -608.092901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.092901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.219554 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -169.693 Base-Backbone interact. energy: -0.001 local terms energy: -165.124732 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.566 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: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -591.298973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.298973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.891050 (E_RNA) where: Base-Base interactions energy: -437.870 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.007 local terms energy: -154.014119 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -49.855 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -583.078410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.078410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.555317 (E_RNA) where: Base-Base interactions energy: -429.028 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.001 local terms energy: -154.526311 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -49.254 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: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -582.556352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.556352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.961859 (E_RNA) where: Base-Base interactions energy: -428.317 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.128 local terms energy: -154.517310 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -49.141 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: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -564.156287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.156287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.461390 (E_RNA) where: Base-Base interactions energy: -419.025 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.003 local terms energy: -145.432804 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -48.016 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: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -566.952289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.952289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.183771 (E_RNA) where: Base-Base interactions energy: -414.198 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.001 local terms energy: -152.984739 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -49.485 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: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -540.554684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.554684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.410415 (E_RNA) where: Base-Base interactions energy: -405.724 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.010 local terms energy: -135.676237 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -45.269 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: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -543.308197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.308197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.850120 (E_RNA) where: Base-Base interactions energy: -406.752 where: short stacking energy: -153.810 Base-Backbone interact. energy: -0.080 local terms energy: -137.018447 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -46.856 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: 373 Temperature: 0.900000 Total energy: -609.683166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.683166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.732867 (E_RNA) where: Base-Base interactions energy: -448.172 where: short stacking energy: -176.839 Base-Backbone interact. energy: -0.001 local terms energy: -163.742496 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -603.948500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.948500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.198703 (E_RNA) where: Base-Base interactions energy: -444.047 where: short stacking energy: -172.289 Base-Backbone interact. energy: -0.016 local terms energy: -160.136323 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -52.489 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: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -597.269790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.269790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.478978 (E_RNA) where: Base-Base interactions energy: -440.376 where: short stacking energy: -173.621 Base-Backbone interact. energy: -0.240 local terms energy: -156.863684 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.061 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: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -596.024899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.024899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.396766 (E_RNA) where: Base-Base interactions energy: -437.813 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.158 local terms energy: -158.425620 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -50.613 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -578.000340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.000340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.504733 (E_RNA) where: Base-Base interactions energy: -421.851 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.016 local terms energy: -156.637580 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -48.222 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: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -572.945911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.945911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.322409 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.001 local terms energy: -155.026330 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -571.400161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.400161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.907110 (E_RNA) where: Base-Base interactions energy: -426.755 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.010 local terms energy: -145.313133 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -571.159514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.159514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.325911 (E_RNA) where: Base-Base interactions energy: -426.086 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.001 local terms energy: -145.238557 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -48.753 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: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -564.816970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.816970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.991384 (E_RNA) where: Base-Base interactions energy: -415.944 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.002 local terms energy: -149.044986 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -49.905 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: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -550.646423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.646423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.118647 (E_RNA) where: Base-Base interactions energy: -404.936 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.298 local terms energy: -145.885242 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -47.063 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: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -615.102384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.102384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.509964 (E_RNA) where: Base-Base interactions energy: -442.726 where: short stacking energy: -176.642 Base-Backbone interact. energy: -0.043 local terms energy: -172.740563 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -48.915 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: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -604.886159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.886159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.184624 (E_RNA) where: Base-Base interactions energy: -443.875 where: short stacking energy: -174.654 Base-Backbone interact. energy: -0.041 local terms energy: -161.913787 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -595.567428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.567428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.867336 (E_RNA) where: Base-Base interactions energy: -435.987 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.000 local terms energy: -159.880071 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -48.504 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: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -598.538960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.538960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.703417 (E_RNA) where: Base-Base interactions energy: -435.475 where: short stacking energy: -167.610 Base-Backbone interact. energy: -0.000 local terms energy: -163.228145 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -52.368 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: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -588.757742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.757742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.250526 (E_RNA) where: Base-Base interactions energy: -434.108 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.001 local terms energy: -155.141979 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.119 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: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -575.836882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.836882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.141737 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.003 local terms energy: -147.306996 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -47.992 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: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -560.237424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.237424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.467308 (E_RNA) where: Base-Base interactions energy: -418.080 where: short stacking energy: -157.485 Base-Backbone interact. energy: -0.001 local terms energy: -142.481817 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -567.492310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.492310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.817184 (E_RNA) where: Base-Base interactions energy: -415.964 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.004 local terms energy: -151.849143 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.147 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: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -570.611943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.611943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.002352 (E_RNA) where: Base-Base interactions energy: -414.889 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.002 local terms energy: -156.111416 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.821 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: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -547.435240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.435240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.663065 (E_RNA) where: Base-Base interactions energy: -408.459 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.002 local terms energy: -139.830029 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -608.575639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.575639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.671309 (E_RNA) where: Base-Base interactions energy: -441.679 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.099 local terms energy: -166.893550 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -48.294 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -606.057785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.057785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.083669 (E_RNA) where: Base-Base interactions energy: -441.423 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.005 local terms energy: -164.655529 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -51.888 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: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -598.970270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.970270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.246437 (E_RNA) where: Base-Base interactions energy: -444.767 where: short stacking energy: -174.829 Base-Backbone interact. energy: -0.000 local terms energy: -154.479099 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -50.775 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: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -588.768454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.768454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.972330 (E_RNA) where: Base-Base interactions energy: -441.564 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.002 local terms energy: -147.406040 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -49.106 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: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -585.246740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.246740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.544830 (E_RNA) where: Base-Base interactions energy: -422.549 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.007 local terms energy: -162.988631 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.456 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: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -572.979274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.979274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.140712 (E_RNA) where: Base-Base interactions energy: -422.195 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.003 local terms energy: -150.943017 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -51.159 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: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -579.035231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.035231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.229391 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.169 local terms energy: -155.377614 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -47.737 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: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -566.278510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.278510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.643765 (E_RNA) where: Base-Base interactions energy: -411.511 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.001 local terms energy: -155.130968 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -50.076 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: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -560.231708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.231708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.853183 (E_RNA) where: Base-Base interactions energy: -419.370 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.001 local terms energy: -141.482503 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -47.825 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: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -557.085265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.085265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.269444 (E_RNA) where: Base-Base interactions energy: -409.110 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.042 local terms energy: -148.955432 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -610.459618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.459618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.727105 (E_RNA) where: Base-Base interactions energy: -443.100 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.002 local terms energy: -168.460445 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -606.612339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.612339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.854133 (E_RNA) where: Base-Base interactions energy: -445.567 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.003 local terms energy: -161.808110 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -599.664139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.664139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.828000 (E_RNA) where: Base-Base interactions energy: -441.700 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.003 local terms energy: -158.124356 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -51.349 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: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -589.939965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.939965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.240650 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -172.353 Base-Backbone interact. energy: -0.413 local terms energy: -157.170508 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.600 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: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -577.523753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.523753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.875819 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.005 local terms energy: -146.522871 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -49.834 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: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -570.724895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.724895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.837483 (E_RNA) where: Base-Base interactions energy: -432.577 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.005 local terms energy: -138.254946 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -48.751 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: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -571.855480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.855480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393368 (E_RNA) where: Base-Base interactions energy: -418.342 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.165 local terms energy: -153.886895 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -51.883 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: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -568.728718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.728718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.105949 (E_RNA) where: Base-Base interactions energy: -424.534 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.184 local terms energy: -144.388368 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.442 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: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -573.386485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.386485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.838921 (E_RNA) where: Base-Base interactions energy: -420.557 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.003 local terms energy: -153.279013 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -51.215 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: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -550.044007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.044007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.744929 (E_RNA) where: Base-Base interactions energy: -411.789 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.002 local terms energy: -138.953724 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -47.813 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: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -610.270555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.270555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.405572 (E_RNA) where: Base-Base interactions energy: -448.232 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.003 local terms energy: -162.528985 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -611.110161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.110161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.265839 (E_RNA) where: Base-Base interactions energy: -442.998 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.001 local terms energy: -168.267009 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -52.542 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: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -599.588627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.588627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.736483 (E_RNA) where: Base-Base interactions energy: -443.060 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.043 local terms energy: -156.632911 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -51.075 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: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -587.683107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.683107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.903858 (E_RNA) where: Base-Base interactions energy: -436.306 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.002 local terms energy: -151.838852 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -573.039077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.039077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438724 (E_RNA) where: Base-Base interactions energy: -425.103 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.609 local terms energy: -147.726550 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -50.923 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: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -584.929249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.929249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.583813 (E_RNA) where: Base-Base interactions energy: -430.071 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.001 local terms energy: -155.511795 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -50.538 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: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -553.526412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.526412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.111062 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -158.016 Base-Backbone interact. energy: 1.699 local terms energy: -143.447232 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -51.066 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: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -578.672063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.672063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.829601 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.044 local terms energy: -144.646953 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -47.187 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: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -560.244174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.244174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.790800 (E_RNA) where: Base-Base interactions energy: -406.499 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.001 local terms energy: -154.289941 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -49.071 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -544.791370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.791370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.688352 (E_RNA) where: Base-Base interactions energy: -408.867 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.010 local terms energy: -136.811427 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -49.050 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: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -613.403275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.403275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.620670 (E_RNA) where: Base-Base interactions energy: -453.465 where: short stacking energy: -176.263 Base-Backbone interact. energy: -0.001 local terms energy: -160.493583 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -605.016774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.016774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.449272 (E_RNA) where: Base-Base interactions energy: -441.284 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.047 local terms energy: -164.351322 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -602.861577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.861577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.995948 (E_RNA) where: Base-Base interactions energy: -441.764 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.001 local terms energy: -161.231308 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -51.408 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: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -583.772398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.772398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.505706 (E_RNA) where: Base-Base interactions energy: -426.104 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.001 local terms energy: -158.400502 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -585.392052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.392052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.635670 (E_RNA) where: Base-Base interactions energy: -427.045 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.015 local terms energy: -158.575374 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -50.252 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: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -565.652298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.652298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.959440 (E_RNA) where: Base-Base interactions energy: -423.279 where: short stacking energy: -164.268 Base-Backbone interact. energy: 0.958 local terms energy: -143.637673 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -49.568 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: 378 Temperature: 1.200000 Total energy: -573.724676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.724676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.827312 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -154.590 Base-Backbone interact. energy: -0.007 local terms energy: -155.781483 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -50.086 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: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -558.135911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.135911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.532224 (E_RNA) where: Base-Base interactions energy: -415.358 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.643 local terms energy: -142.668324 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -563.555899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.555899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.223506 (E_RNA) where: Base-Base interactions energy: -419.800 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.241 local terms energy: -144.182512 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -50.386 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: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -548.871508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.871508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.426054 (E_RNA) where: Base-Base interactions energy: -411.179 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.003 local terms energy: -138.244127 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -47.134 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -610.469286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.469286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.669135 (E_RNA) where: Base-Base interactions energy: -446.506 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.028 local terms energy: -164.135461 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -50.026 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -601.139174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.139174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.229958 (E_RNA) where: Base-Base interactions energy: -444.353 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.123 local terms energy: -156.802568 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -597.734286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.734286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.964710 (E_RNA) where: Base-Base interactions energy: -430.638 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.001 local terms energy: -167.325107 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -53.092 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: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -599.008010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.008010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.219225 (E_RNA) where: Base-Base interactions energy: -440.922 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.001 local terms energy: -158.296530 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -48.310 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: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -579.198524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.198524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.277877 (E_RNA) where: Base-Base interactions energy: -428.287 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.000 local terms energy: -150.990231 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -48.429 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: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -587.268976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.268976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.686511 (E_RNA) where: Base-Base interactions energy: -426.504 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.312 local terms energy: -160.870719 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -50.366 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: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -569.235015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.235015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.560858 (E_RNA) where: Base-Base interactions energy: -420.126 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.001 local terms energy: -149.433329 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.795 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: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -569.051527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.051527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.655999 (E_RNA) where: Base-Base interactions energy: -421.463 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.005 local terms energy: -148.187931 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -47.116 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: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -549.859278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.859278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.320949 (E_RNA) where: Base-Base interactions energy: -405.448 where: short stacking energy: -151.691 Base-Backbone interact. energy: -0.044 local terms energy: -144.828274 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -46.130 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: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -542.243040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.243040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.686080 (E_RNA) where: Base-Base interactions energy: -410.871 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.001 local terms energy: -131.813857 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -49.734 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: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -609.945257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.945257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.216466 (E_RNA) where: Base-Base interactions energy: -445.121 where: short stacking energy: -174.313 Base-Backbone interact. energy: -0.000 local terms energy: -165.290847 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -604.647225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.647225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.729782 (E_RNA) where: Base-Base interactions energy: -448.866 where: short stacking energy: -174.300 Base-Backbone interact. energy: -0.001 local terms energy: -156.978264 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -597.541129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.541129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.838205 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.785 local terms energy: -160.224458 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -49.936 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: 380 Temperature: 1.050000 Total energy: -588.574923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.574923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.882188 (E_RNA) where: Base-Base interactions energy: -428.469 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.042 local terms energy: -160.371041 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -49.861 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: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -593.950995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.950995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.169720 (E_RNA) where: Base-Base interactions energy: -435.503 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.001 local terms energy: -158.666054 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.330 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: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -594.598316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.598316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.841173 (E_RNA) where: Base-Base interactions energy: -434.047 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.001 local terms energy: -160.793607 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.409 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: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -567.635715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.635715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.009002 (E_RNA) where: Base-Base interactions energy: -412.105 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.005 local terms energy: -155.898391 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -48.360 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: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -561.960520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.960520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.294899 (E_RNA) where: Base-Base interactions energy: -412.103 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.000 local terms energy: -150.191332 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -45.624 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: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -549.142242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.741924 (E_RNA) where: Base-Base interactions energy: -401.211 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.031 local terms energy: -148.499087 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -50.485 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: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -555.566152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.566152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.794849 (E_RNA) where: Base-Base interactions energy: -421.782 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.018 local terms energy: -133.995363 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -47.356 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: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -610.097606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.097606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.165311 (E_RNA) where: Base-Base interactions energy: -444.148 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.001 local terms energy: -166.864695 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -613.230080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.230080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.471567 (E_RNA) where: Base-Base interactions energy: -448.982 where: short stacking energy: -176.933 Base-Backbone interact. energy: -0.437 local terms energy: -164.494028 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -591.366672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.366672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.619942 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.013 local terms energy: -155.956805 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -49.297 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: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -586.861631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.861631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.028018 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.001 local terms energy: -159.247106 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.803 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: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -585.262817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.262817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.679123 (E_RNA) where: Base-Base interactions energy: -429.779 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.041 local terms energy: -155.858541 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.998 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: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -589.248958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.248958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.505016 (E_RNA) where: Base-Base interactions energy: -425.611 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.001 local terms energy: -163.893018 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -48.168 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: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -587.789319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.789319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.230635 (E_RNA) where: Base-Base interactions energy: -432.469 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.003 local terms energy: -155.758292 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.515 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: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -566.124602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.124602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.674807 (E_RNA) where: Base-Base interactions energy: -419.112 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.006 local terms energy: -147.557188 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -46.600 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: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -551.146227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.146227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.524826 (E_RNA) where: Base-Base interactions energy: -412.579 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.010 local terms energy: -139.147013 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -531.074448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.074448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.572381 (E_RNA) where: Base-Base interactions energy: -404.592 where: short stacking energy: -155.868 Base-Backbone interact. energy: -0.013 local terms energy: -126.967376 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -43.010 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: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -610.520408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.520408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.580667 (E_RNA) where: Base-Base interactions energy: -445.456 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.000 local terms energy: -165.208407 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -607.419679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.419679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.533713 (E_RNA) where: Base-Base interactions energy: -444.885 where: short stacking energy: -172.409 Base-Backbone interact. energy: -0.005 local terms energy: -162.721339 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -599.185017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.185017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.347432 (E_RNA) where: Base-Base interactions energy: -436.997 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.001 local terms energy: -162.349466 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -51.360 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: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -589.482337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.482337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.783032 (E_RNA) where: Base-Base interactions energy: -432.842 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.001 local terms energy: -156.940325 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -50.656 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: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -584.866103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.866103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080684 (E_RNA) where: Base-Base interactions energy: -425.250 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.002 local terms energy: -159.828732 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -51.714 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: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -583.113330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.113330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.373193 (E_RNA) where: Base-Base interactions energy: -435.623 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.002 local terms energy: -147.748471 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -50.057 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: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -583.399350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.399350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.719109 (E_RNA) where: Base-Base interactions energy: -428.087 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.124 local terms energy: -155.820319 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -568.139462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.139462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.236261 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.001 local terms energy: -149.759882 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -48.947 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: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -558.661117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.661117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.901685 (E_RNA) where: Base-Base interactions energy: -411.636 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.072 local terms energy: -147.193832 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -47.810 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: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -556.750466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.750466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.369063 (E_RNA) where: Base-Base interactions energy: -405.059 where: short stacking energy: -150.082 Base-Backbone interact. energy: -0.006 local terms energy: -152.979400 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -618.498115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.498115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.512643 (E_RNA) where: Base-Base interactions energy: -454.340 where: short stacking energy: -176.852 Base-Backbone interact. energy: -0.002 local terms energy: -165.353175 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -606.524041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.524041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.738407 (E_RNA) where: Base-Base interactions energy: -444.264 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.002 local terms energy: -162.472820 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -50.126 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: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -602.938559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.938559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.355703 (E_RNA) where: Base-Base interactions energy: -433.761 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.000 local terms energy: -169.594079 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -53.449 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: 383 Temperature: 1.050000 Total energy: -591.777657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.777657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.101680 (E_RNA) where: Base-Base interactions energy: -430.550 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.004 local terms energy: -161.547915 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -47.960 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: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -576.383333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.383333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.705405 (E_RNA) where: Base-Base interactions energy: -421.725 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.006 local terms energy: -154.975048 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.585 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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -583.379841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.379841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.681384 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.004 local terms energy: -155.096131 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -49.290 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: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -576.507130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.507130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.874146 (E_RNA) where: Base-Base interactions energy: -422.784 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.001 local terms energy: -154.088982 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -49.306 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: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -568.825752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.825752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.230632 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.004 local terms energy: -147.909418 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -48.864 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: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -564.522130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.522130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.495003 (E_RNA) where: Base-Base interactions energy: -419.985 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.007 local terms energy: -145.503033 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -48.067 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: 383 Temperature: 1.350000 Total energy: -527.948193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.948193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.318967 (E_RNA) where: Base-Base interactions energy: -397.738 where: short stacking energy: -151.240 Base-Backbone interact. energy: -0.094 local terms energy: -130.487271 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -48.609 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: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -619.585855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.585855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.865668 (E_RNA) where: Base-Base interactions energy: -450.734 where: short stacking energy: -171.478 Base-Backbone interact. energy: -0.004 local terms energy: -169.367386 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -605.458040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.458040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.541453 (E_RNA) where: Base-Base interactions energy: -440.496 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.001 local terms energy: -166.303517 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -590.401656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.401656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.616591 (E_RNA) where: Base-Base interactions energy: -435.341 where: short stacking energy: -165.416 Base-Backbone interact. energy: 0.856 local terms energy: -156.130951 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -48.411 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: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -590.188525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.188525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.580531 (E_RNA) where: Base-Base interactions energy: -429.527 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.003 local terms energy: -161.050761 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -47.778 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: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -583.383303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.383303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.970036 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.002 local terms energy: -151.080865 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.294 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: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -582.610171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.610171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.893127 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.002 local terms energy: -158.593554 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -46.965 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: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -569.414564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.414564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.620661 (E_RNA) where: Base-Base interactions energy: -420.757 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.001 local terms energy: -148.862577 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -48.870 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: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -547.979559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.979559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.407945 (E_RNA) where: Base-Base interactions energy: -407.670 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.107 local terms energy: -140.631035 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -47.873 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: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -545.894179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.894179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.431086 (E_RNA) where: Base-Base interactions energy: -407.645 where: short stacking energy: -155.278 Base-Backbone interact. energy: -0.013 local terms energy: -138.773012 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -47.453 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: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -524.312064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.312064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.998639 (E_RNA) where: Base-Base interactions energy: -395.937 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.082 local terms energy: -128.979041 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.687 (S_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: -606.369455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.369455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.617190 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.000 local terms energy: -167.914994 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -50.731 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: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -606.118376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.118376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.311059 (E_RNA) where: Base-Base interactions energy: -443.938 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.001 local terms energy: -162.372713 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -50.982 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: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -589.349591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.349591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.589327 (E_RNA) where: Base-Base interactions energy: -437.412 where: short stacking energy: -171.010 Base-Backbone interact. energy: -0.001 local terms energy: -152.176408 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -48.091 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: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -587.435973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.435973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.881673 (E_RNA) where: Base-Base interactions energy: -438.971 where: short stacking energy: -171.225 Base-Backbone interact. energy: -0.079 local terms energy: -148.831345 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -51.003 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: 385 Temperature: 1.100000 Total energy: -572.277056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.277056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.814322 (E_RNA) where: Base-Base interactions energy: -425.016 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.089 local terms energy: -147.708704 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -46.696 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: -567.416279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.416279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.756722 (E_RNA) where: Base-Base interactions energy: -423.842 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.157 local terms energy: -143.758323 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -46.566 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: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -575.035365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.035365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.161759 (E_RNA) where: Base-Base interactions energy: -423.889 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.713 local terms energy: -150.559849 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -47.740 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: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -558.320432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.320432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.632423 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.004 local terms energy: -144.250677 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -48.025 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: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -543.941518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.941518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.801031 (E_RNA) where: Base-Base interactions energy: -399.801 where: short stacking energy: -150.781 Base-Backbone interact. energy: -0.003 local terms energy: -144.997415 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -49.045 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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -533.793197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.793197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.307056 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.047 local terms energy: -122.868633 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -12.003 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -46.146 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: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -611.360319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.360319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.745106 (E_RNA) where: Base-Base interactions energy: -437.398 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.001 local terms energy: -174.346241 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -53.174 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: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -602.500400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.500400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.762660 (E_RNA) where: Base-Base interactions energy: -446.224 where: short stacking energy: -171.212 Base-Backbone interact. energy: -0.003 local terms energy: -156.535249 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -48.741 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: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -588.887872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.887872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.183570 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -169.767 Base-Backbone interact. energy: -0.095 local terms energy: -149.540802 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.139 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: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -585.568901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.568901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.926466 (E_RNA) where: Base-Base interactions energy: -440.791 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.001 local terms energy: -145.362829 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -574.017089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.017089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.381030 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.005 local terms energy: -147.845045 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -49.998 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: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -583.269320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.269320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.753143 (E_RNA) where: Base-Base interactions energy: -428.808 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.004 local terms energy: -154.941029 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -48.128 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: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -570.456484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.456484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.587125 (E_RNA) where: Base-Base interactions energy: -427.456 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.002 local terms energy: -144.853788 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -559.619834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.619834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.049160 (E_RNA) where: Base-Base interactions energy: -417.342 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.010 local terms energy: -142.696236 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -45.948 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -536.046598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.046598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.219191 (E_RNA) where: Base-Base interactions energy: -407.189 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.046 local terms energy: -129.984574 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 1.173 (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: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -551.267610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.267610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.511803 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.006 local terms energy: -132.827570 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -48.329 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: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -608.904965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.904965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.976118 (E_RNA) where: Base-Base interactions energy: -444.935 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.577 local terms energy: -163.463879 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -49.030 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: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -605.809568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.809568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.068622 (E_RNA) where: Base-Base interactions energy: -439.300 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.001 local terms energy: -166.767932 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -53.963 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: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -585.418630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.418630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.617902 (E_RNA) where: Base-Base interactions energy: -435.767 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.081 local terms energy: -149.769907 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -49.335 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: 387 Temperature: 1.050000 Total energy: -583.686582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.686582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.223331 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.018 local terms energy: -152.052760 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -47.967 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: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -580.548714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.548714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.788363 (E_RNA) where: Base-Base interactions energy: -438.379 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.001 local terms energy: -144.059541 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -577.416913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.416913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.869966 (E_RNA) where: Base-Base interactions energy: -419.605 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.043 local terms energy: -158.221723 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -48.539 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: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -571.043002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.043002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.460085 (E_RNA) where: Base-Base interactions energy: -422.629 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.008 local terms energy: -148.823555 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -47.909 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: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -554.515041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.515041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.200095 (E_RNA) where: Base-Base interactions energy: -402.376 where: short stacking energy: -151.916 Base-Backbone interact. energy: -0.003 local terms energy: -152.820670 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -48.313 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: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -553.535064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.535064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.719653 (E_RNA) where: Base-Base interactions energy: -414.814 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.001 local terms energy: -138.904253 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -49.161 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: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -539.331993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.331993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.831656 (E_RNA) where: Base-Base interactions energy: -398.948 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.001 local terms energy: -140.882401 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -48.729 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: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -615.161869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.161869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.474605 (E_RNA) where: Base-Base interactions energy: -445.574 where: short stacking energy: -174.129 Base-Backbone interact. energy: -0.000 local terms energy: -169.900019 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.757 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: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -603.984052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.984052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.364181 (E_RNA) where: Base-Base interactions energy: -439.590 where: short stacking energy: -174.849 Base-Backbone interact. energy: -0.335 local terms energy: -164.439316 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -50.486 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: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -583.170552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.170552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.358789 (E_RNA) where: Base-Base interactions energy: -436.788 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.005 local terms energy: -146.566278 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -48.755 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: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -588.728655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.728655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.051829 (E_RNA) where: Base-Base interactions energy: -431.286 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.265 local terms energy: -157.500742 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -50.103 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: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -592.065883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.065883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.608790 (E_RNA) where: Base-Base interactions energy: -433.529 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.122 local terms energy: -158.957764 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -50.451 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: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -591.555466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.555466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.710354 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -173.868 Base-Backbone interact. energy: -0.005 local terms energy: -151.271903 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -50.357 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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -570.878668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.878668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.486037 (E_RNA) where: Base-Base interactions energy: -422.301 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.002 local terms energy: -149.182955 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -46.327 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: 388 Temperature: 1.250000 Total energy: -562.317439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.317439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.582072 (E_RNA) where: Base-Base interactions energy: -424.631 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.002 local terms energy: -137.949544 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -48.677 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: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -556.406277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.406277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.687378 (E_RNA) where: Base-Base interactions energy: -419.559 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.042 local terms energy: -137.086621 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -47.087 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: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -537.764646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.764646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.220488 (E_RNA) where: Base-Base interactions energy: -396.378 where: short stacking energy: -153.879 Base-Backbone interact. energy: -0.044 local terms energy: -141.798975 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -45.967 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: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -609.716813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.716813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.848615 (E_RNA) where: Base-Base interactions energy: -440.425 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.643 local terms energy: -168.781289 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -49.562 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: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -598.422182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.422182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.498606 (E_RNA) where: Base-Base interactions energy: -433.280 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.004 local terms energy: -165.214308 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -50.637 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: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -594.005715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.005715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.207305 (E_RNA) where: Base-Base interactions energy: -441.035 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.004 local terms energy: -153.168417 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -48.729 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: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -590.982260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.982260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.050441 (E_RNA) where: Base-Base interactions energy: -438.807 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.001 local terms energy: -152.756245 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -570.216749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.216749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.796024 (E_RNA) where: Base-Base interactions energy: -414.248 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.005 local terms energy: -156.542737 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -47.748 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: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -570.091683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.091683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.280988 (E_RNA) where: Base-Base interactions energy: -421.470 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.007 local terms energy: -148.803461 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -47.448 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: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -562.752187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.752187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.055680 (E_RNA) where: Base-Base interactions energy: -410.564 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.001 local terms energy: -152.490118 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -50.449 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: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -563.761328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.761328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.124541 (E_RNA) where: Base-Base interactions energy: -422.065 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.000 local terms energy: -142.059012 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -50.278 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: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -548.596843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.596843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.029201 (E_RNA) where: Base-Base interactions energy: -402.895 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.002 local terms energy: -146.132146 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -48.259 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: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -547.126179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.126179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.414990 (E_RNA) where: Base-Base interactions energy: -411.420 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.001 local terms energy: -135.994517 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -9.266 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -49.431 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: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -602.869090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.869090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.018775 (E_RNA) where: Base-Base interactions energy: -444.560 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.003 local terms energy: -158.456617 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -50.249 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: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -602.945066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.945066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.047376 (E_RNA) where: Base-Base interactions energy: -440.032 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.002 local terms energy: -163.615905 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -594.906792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.906792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.085883 (E_RNA) where: Base-Base interactions energy: -427.002 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.000 local terms energy: -168.083469 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -49.794 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: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -585.878652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.878652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.055019 (E_RNA) where: Base-Base interactions energy: -434.527 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.589 local terms energy: -150.939249 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -48.715 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: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -576.319263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.319263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.493144 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.000 local terms energy: -153.012028 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -47.198 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: 390 Temperature: 1.150000 Total energy: -562.740726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.740726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.246371 (E_RNA) where: Base-Base interactions energy: -413.360 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.004 local terms energy: -149.882834 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -46.593 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: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -569.464531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.464531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.550865 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.001 local terms energy: -142.545539 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -50.042 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: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -559.138023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.138023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.764843 (E_RNA) where: Base-Base interactions energy: -419.540 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.012 local terms energy: -140.212734 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -553.250941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.250941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.310497 (E_RNA) where: Base-Base interactions energy: -418.518 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.017 local terms energy: -134.775523 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -47.325 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: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -560.565497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.565497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.281608 (E_RNA) where: Base-Base interactions energy: -415.649 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.000 local terms energy: -145.632455 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -50.671 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: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -607.936462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.936462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.064790 (E_RNA) where: Base-Base interactions energy: -439.926 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.137 local terms energy: -168.001674 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -50.607 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: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -606.948339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.948339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.091007 (E_RNA) where: Base-Base interactions energy: -442.813 where: short stacking energy: -164.615 Base-Backbone interact. energy: 0.473 local terms energy: -164.751428 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.638 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: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -610.762961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.762961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.054990 (E_RNA) where: Base-Base interactions energy: -439.305 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.156 local terms energy: -171.593967 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -50.893 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: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -589.371893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.371893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.601947 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.000 local terms energy: -158.511328 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -51.779 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: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -577.453702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.453702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.785547 (E_RNA) where: Base-Base interactions energy: -435.177 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.157 local terms energy: -142.451746 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -49.565 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: 391 Temperature: 1.150000 Total energy: -584.329260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.329260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.807453 (E_RNA) where: Base-Base interactions energy: -426.088 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.005 local terms energy: -158.714520 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -51.191 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: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -557.398377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.398377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.600835 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.008 local terms energy: -137.303246 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.231 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: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -569.859103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.859103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.557808 (E_RNA) where: Base-Base interactions energy: -419.595 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.000 local terms energy: -150.962466 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -48.633 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -541.262189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.262189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.556446 (E_RNA) where: Base-Base interactions energy: -404.868 where: short stacking energy: -152.431 Base-Backbone interact. energy: -0.003 local terms energy: -136.686117 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -47.134 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: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -544.164972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.164972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.776451 (E_RNA) where: Base-Base interactions energy: -408.944 where: short stacking energy: -156.444 Base-Backbone interact. energy: -0.033 local terms energy: -136.166920 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -615.742418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.742418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.792446 (E_RNA) where: Base-Base interactions energy: -447.376 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.000 local terms energy: -170.394686 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -595.820763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.820763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.944709 (E_RNA) where: Base-Base interactions energy: -434.311 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.004 local terms energy: -161.629493 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.924 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: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -595.088398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.088398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.256508 (E_RNA) where: Base-Base interactions energy: -436.069 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.002 local terms energy: -159.185556 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -52.018 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: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -588.262430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.262430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.528985 (E_RNA) where: Base-Base interactions energy: -428.793 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.001 local terms energy: -159.734686 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -52.553 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: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -580.302693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.302693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.664114 (E_RNA) where: Base-Base interactions energy: -423.061 where: short stacking energy: -157.451 Base-Backbone interact. energy: 0.166 local terms energy: -157.769278 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -47.381 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: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -581.048693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.048693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.545151 (E_RNA) where: Base-Base interactions energy: -426.701 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.631 local terms energy: -154.213254 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -48.148 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: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -577.292346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.292346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.802392 (E_RNA) where: Base-Base interactions energy: -421.528 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.042 local terms energy: -156.232324 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -48.352 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: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -546.935182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.935182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.295833 (E_RNA) where: Base-Base interactions energy: -396.208 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.578 local terms energy: -150.509825 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -46.337 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: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -548.485435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.485435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.913608 (E_RNA) where: Base-Base interactions energy: -404.868 where: short stacking energy: -144.466 Base-Backbone interact. energy: -0.002 local terms energy: -144.642881 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -551.542899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.542899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.049227 (E_RNA) where: Base-Base interactions energy: -415.230 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.487 local terms energy: -136.332302 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -44.252 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: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -616.802328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.802328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.903090 (E_RNA) where: Base-Base interactions energy: -445.623 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.420 local terms energy: -171.701389 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -597.090104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.090104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.197022 (E_RNA) where: Base-Base interactions energy: -445.428 where: short stacking energy: -175.311 Base-Backbone interact. energy: -0.027 local terms energy: -151.742615 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -50.008 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: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -596.917696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.917696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.032586 (E_RNA) where: Base-Base interactions energy: -438.122 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.002 local terms energy: -158.908118 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -48.824 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: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -592.316943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.316943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.792790 (E_RNA) where: Base-Base interactions energy: -439.873 where: short stacking energy: -173.270 Base-Backbone interact. energy: -0.017 local terms energy: -152.903637 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.218 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: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -584.752378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.752378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783152 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.004 local terms energy: -157.579074 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -49.600 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: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -587.164739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.164739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.521666 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.009 local terms energy: -149.204131 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -50.396 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: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -579.148043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.148043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.663134 (E_RNA) where: Base-Base interactions energy: -424.464 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.000 local terms energy: -155.199090 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -50.127 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: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -555.720053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.720053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.910056 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.239 local terms energy: -135.052609 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -536.734746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.734746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.422455 (E_RNA) where: Base-Base interactions energy: -406.431 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.046 local terms energy: -130.946005 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -47.023 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: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -530.438073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.438073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.730969 (E_RNA) where: Base-Base interactions energy: -410.779 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.016 local terms energy: -119.935613 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -47.973 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: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -601.447588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.447588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.630556 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.001 local terms energy: -165.105428 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.862 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: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -601.818472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.818472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.328786 (E_RNA) where: Base-Base interactions energy: -446.042 where: short stacking energy: -177.427 Base-Backbone interact. energy: 0.715 local terms energy: -157.614658 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -595.822872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.822872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.963831 (E_RNA) where: Base-Base interactions energy: -441.454 where: short stacking energy: -172.714 Base-Backbone interact. energy: -0.002 local terms energy: -154.507591 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -48.487 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: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -588.572623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.572623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.862427 (E_RNA) where: Base-Base interactions energy: -431.825 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.003 local terms energy: -157.035247 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -51.582 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: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -589.793623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.793623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.854937 (E_RNA) where: Base-Base interactions energy: -430.645 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.575 local terms energy: -158.634987 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -49.891 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -572.650476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.650476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.910479 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.046 local terms energy: -142.936081 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -47.636 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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -559.685255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.685255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.993202 (E_RNA) where: Base-Base interactions energy: -419.642 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.011 local terms energy: -140.340526 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -47.006 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: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -565.714063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.714063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.215520 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.042 local terms energy: -143.653811 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -50.447 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: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -538.003383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.003383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.063784 (E_RNA) where: Base-Base interactions energy: -394.640 where: short stacking energy: -148.888 Base-Backbone interact. energy: -0.024 local terms energy: -144.399549 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -48.164 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: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -536.771470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.771470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.477559 (E_RNA) where: Base-Base interactions energy: -409.978 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.008 local terms energy: -127.491504 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -47.446 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: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -592.864822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.864822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.981586 (E_RNA) where: Base-Base interactions energy: -435.518 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.298 local terms energy: -157.165944 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -48.458 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: 395 Temperature: 0.950000 Total energy: -610.112374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.112374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.214692 (E_RNA) where: Base-Base interactions energy: -452.642 where: short stacking energy: -174.630 Base-Backbone interact. energy: -0.001 local terms energy: -157.571511 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -52.273 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: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -596.830089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.830089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.952821 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.125 local terms energy: -163.033880 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -49.980 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: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -598.083138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.083138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.160053 (E_RNA) where: Base-Base interactions energy: -441.446 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.001 local terms energy: -156.713843 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -49.246 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: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -586.790907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.790907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.963212 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.000 local terms energy: -156.063548 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -49.529 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: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -572.870860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.870860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.255665 (E_RNA) where: Base-Base interactions energy: -418.141 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.001 local terms energy: -155.114036 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.236 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: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -557.994081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.994081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.216636 (E_RNA) where: Base-Base interactions energy: -423.178 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.001 local terms energy: -135.037138 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -47.998 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: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -552.410094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.410094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.601565 (E_RNA) where: Base-Base interactions energy: -415.033 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.004 local terms energy: -137.564020 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -45.881 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: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -563.043868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.043868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.414498 (E_RNA) where: Base-Base interactions energy: -412.924 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.001 local terms energy: -150.489513 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -48.819 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: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -552.087740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.087740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.646046 (E_RNA) where: Base-Base interactions energy: -417.886 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.130 local terms energy: -134.629979 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -48.813 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: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -609.634744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.634744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.674194 (E_RNA) where: Base-Base interactions energy: -445.797 where: short stacking energy: -171.579 Base-Backbone interact. energy: -0.002 local terms energy: -163.874915 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -50.228 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: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -607.967825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.967825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.421901 (E_RNA) where: Base-Base interactions energy: -439.296 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.001 local terms energy: -169.125361 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -52.052 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: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -611.247955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.247955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.394372 (E_RNA) where: Base-Base interactions energy: -441.849 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.047 local terms energy: -169.498479 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -51.318 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: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -587.905713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.905713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.123090 (E_RNA) where: Base-Base interactions energy: -442.681 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.002 local terms energy: -145.997049 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -594.172948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.172948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.516254 (E_RNA) where: Base-Base interactions energy: -432.511 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.000 local terms energy: -162.005278 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.428 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: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -579.112850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.112850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.355641 (E_RNA) where: Base-Base interactions energy: -424.358 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.004 local terms energy: -154.994098 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -50.600 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: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -565.863597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.863597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.054795 (E_RNA) where: Base-Base interactions energy: -423.352 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.017 local terms energy: -142.686335 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -48.708 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: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -563.194070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.194070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.444198 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.017 local terms energy: -135.226080 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -48.536 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: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -560.004409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.004409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.311900 (E_RNA) where: Base-Base interactions energy: -430.042 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.001 local terms energy: -130.268661 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -48.007 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: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -542.647940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.647940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.016317 (E_RNA) where: Base-Base interactions energy: -407.540 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.002 local terms energy: -135.474250 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -50.023 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: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -611.577140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.577140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.630818 (E_RNA) where: Base-Base interactions energy: -444.219 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.001 local terms energy: -167.410787 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -48.561 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: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -599.959808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.959808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.081501 (E_RNA) where: Base-Base interactions energy: -434.705 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.003 local terms energy: -165.373285 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.471 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: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -595.780973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.297648 (E_RNA) where: Base-Base interactions energy: -438.654 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.001 local terms energy: -157.642097 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -48.558 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: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -587.458457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.458457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.981980 (E_RNA) where: Base-Base interactions energy: -426.214 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.001 local terms energy: -161.767254 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -47.946 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: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -571.931646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.931646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.098811 (E_RNA) where: Base-Base interactions energy: -425.431 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.002 local terms energy: -146.774439 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -566.543034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.543034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.672126 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.002 local terms energy: -146.866727 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -48.021 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: 397 Temperature: 1.200000 Total energy: -561.151829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.151829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.418533 (E_RNA) where: Base-Base interactions energy: -416.372 where: short stacking energy: -159.486 Base-Backbone interact. energy: -0.008 local terms energy: -145.038223 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.928 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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -558.477638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.477638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.898770 (E_RNA) where: Base-Base interactions energy: -408.890 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.003 local terms energy: -150.005293 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -48.743 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: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -553.250457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.250457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.348832 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.178 local terms energy: -131.442010 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -47.198 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: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -545.507650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.507650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.011258 (E_RNA) where: Base-Base interactions energy: -411.034 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.002 local terms energy: -134.975514 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -48.315 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: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -611.339435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.339435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.553160 (E_RNA) where: Base-Base interactions energy: -437.487 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.020 local terms energy: -174.046096 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -48.474 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: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -600.602313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.602313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.857402 (E_RNA) where: Base-Base interactions energy: -438.410 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.023 local terms energy: -162.424568 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -49.483 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: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -600.558044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.558044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.930548 (E_RNA) where: Base-Base interactions energy: -433.544 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.043 local terms energy: -167.342915 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.224 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: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -593.246057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.246057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537563 (E_RNA) where: Base-Base interactions energy: -432.811 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.290 local terms energy: -160.437279 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -48.867 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: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -582.768295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.768295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.924671 (E_RNA) where: Base-Base interactions energy: -429.723 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.010 local terms energy: -153.191604 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -50.847 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: 398 Temperature: 1.150000 Total energy: -561.589148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.589148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.048545 (E_RNA) where: Base-Base interactions energy: -416.990 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.001 local terms energy: -145.058242 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -49.414 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: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -567.361623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.361623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.593073 (E_RNA) where: Base-Base interactions energy: -414.803 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.001 local terms energy: -152.789483 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -47.898 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: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -558.532224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.532224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.774268 (E_RNA) where: Base-Base interactions energy: -417.448 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.004 local terms energy: -141.322986 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -46.889 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: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -549.946163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.946163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.313815 (E_RNA) where: Base-Base interactions energy: -409.256 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.003 local terms energy: -141.055324 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -46.401 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: 398 Temperature: 1.350000 Total energy: -555.181658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.181658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.341316 (E_RNA) where: Base-Base interactions energy: -413.367 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.014 local terms energy: -141.959665 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -48.808 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: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -613.553825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.553825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.652016 (E_RNA) where: Base-Base interactions energy: -443.750 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.006 local terms energy: -169.896290 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -51.378 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: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -603.288387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.288387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.489805 (E_RNA) where: Base-Base interactions energy: -442.615 where: short stacking energy: -173.449 Base-Backbone interact. energy: -0.001 local terms energy: -160.873204 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -50.417 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: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -605.768376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.768376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.040720 (E_RNA) where: Base-Base interactions energy: -435.904 where: short stacking energy: -172.605 Base-Backbone interact. energy: -0.001 local terms energy: -170.135380 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -48.418 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: 399 Temperature: 1.050000 Total energy: -585.372000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.372000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.549313 (E_RNA) where: Base-Base interactions energy: -434.586 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.006 local terms energy: -150.991729 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -596.637324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.637324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.101767 (E_RNA) where: Base-Base interactions energy: -437.429 where: short stacking energy: -173.878 Base-Backbone interact. energy: -0.000 local terms energy: -159.672261 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -51.326 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: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -569.447910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.447910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.807357 (E_RNA) where: Base-Base interactions energy: -429.191 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.000 local terms energy: -140.616375 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.002 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: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -559.773050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.773050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.364439 (E_RNA) where: Base-Base interactions energy: -414.606 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.011 local terms energy: -145.747082 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -47.089 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: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -558.108078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.108078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.744698 (E_RNA) where: Base-Base interactions energy: -407.735 where: short stacking energy: -152.559 Base-Backbone interact. energy: -0.122 local terms energy: -150.888041 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -47.637 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: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -550.456465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.456465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.932875 (E_RNA) where: Base-Base interactions energy: -405.429 where: short stacking energy: -154.840 Base-Backbone interact. energy: -0.002 local terms energy: -145.501101 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -48.130 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: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -539.316114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.316114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.620581 (E_RNA) where: Base-Base interactions energy: -399.913 where: short stacking energy: -147.520 Base-Backbone interact. energy: -0.273 local terms energy: -139.434438 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -44.922 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: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -606.991172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.991172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.213498 (E_RNA) where: Base-Base interactions energy: -442.423 where: short stacking energy: -172.558 Base-Backbone interact. energy: -0.016 local terms energy: -164.774768 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -51.280 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: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -602.034604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.034604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.317196 (E_RNA) where: Base-Base interactions energy: -443.545 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.001 local terms energy: -158.771690 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -48.466 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: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -600.543805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.543805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.846872 (E_RNA) where: Base-Base interactions energy: -430.585 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.151 local terms energy: -170.110615 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -52.039 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: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -602.747035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.747035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.047189 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.412 local terms energy: -168.412865 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -50.030 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: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -579.244157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.244157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.798530 (E_RNA) where: Base-Base interactions energy: -424.404 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.006 local terms energy: -155.388261 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -49.049 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: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -585.449722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.449722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.777113 (E_RNA) where: Base-Base interactions energy: -426.330 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.001 local terms energy: -159.446475 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.378 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: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -553.742066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.742066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.266399 (E_RNA) where: Base-Base interactions energy: -408.603 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.005 local terms energy: -145.658003 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -46.911 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: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -563.037830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.037830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.548848 (E_RNA) where: Base-Base interactions energy: -413.014 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.002 local terms energy: -150.533130 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -50.885 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: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -560.428562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.428562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.540665 (E_RNA) where: Base-Base interactions energy: -419.716 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.042 local terms energy: -140.782760 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -49.487 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: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -550.483061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.483061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.952712 (E_RNA) where: Base-Base interactions energy: -405.676 where: short stacking energy: -155.157 Base-Backbone interact. energy: -0.010 local terms energy: -145.266505 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -47.789 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: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -613.387690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.387690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.416594 (E_RNA) where: Base-Base interactions energy: -444.057 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.001 local terms energy: -169.358986 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -52.236 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: 401 Temperature: 0.950000 Total energy: -606.565521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.565521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.832627 (E_RNA) where: Base-Base interactions energy: -444.085 where: short stacking energy: -170.936 Base-Backbone interact. energy: -0.001 local terms energy: -162.889886 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -607.517626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.517626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.681164 (E_RNA) where: Base-Base interactions energy: -437.233 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.042 local terms energy: -170.406652 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -51.430 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: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -602.651735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.651735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.763357 (E_RNA) where: Base-Base interactions energy: -442.619 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.239 local terms energy: -159.905006 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -51.353 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: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -589.854094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.854094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.245316 (E_RNA) where: Base-Base interactions energy: -425.244 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.046 local terms energy: -164.955235 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -52.327 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: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -580.147117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.147117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.497062 (E_RNA) where: Base-Base interactions energy: -428.498 where: short stacking energy: -167.065 Base-Backbone interact. energy: 2.146 local terms energy: -154.145123 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -49.614 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: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -562.306882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.306882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.941406 (E_RNA) where: Base-Base interactions energy: -407.019 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.042 local terms energy: -155.880187 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -563.942803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.942803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.106038 (E_RNA) where: Base-Base interactions energy: -415.803 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.003 local terms energy: -148.300173 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -47.959 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: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -568.437775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.437775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.806361 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.001 local terms energy: -140.116062 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.954 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: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -545.126988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.126988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.515424 (E_RNA) where: Base-Base interactions energy: -399.596 where: short stacking energy: -150.267 Base-Backbone interact. energy: -0.007 local terms energy: -145.912323 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -48.438 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: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -616.387133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.387133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.625230 (E_RNA) where: Base-Base interactions energy: -444.525 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.002 local terms energy: -173.360165 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -607.249007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.249007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.409813 (E_RNA) where: Base-Base interactions energy: -444.190 where: short stacking energy: -171.582 Base-Backbone interact. energy: -0.001 local terms energy: -163.219230 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -53.514 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: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -595.613835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.613835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.069093 (E_RNA) where: Base-Base interactions energy: -435.824 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.002 local terms energy: -160.242925 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -47.842 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: 402 Temperature: 1.050000 Total energy: -594.040219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.040219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.172909 (E_RNA) where: Base-Base interactions energy: -437.740 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.002 local terms energy: -156.431113 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.452 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: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -592.347036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.347036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.664138 (E_RNA) where: Base-Base interactions energy: -434.489 where: short stacking energy: -172.110 Base-Backbone interact. energy: -0.015 local terms energy: -158.160341 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -51.138 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: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -580.010644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.010644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.201651 (E_RNA) where: Base-Base interactions energy: -432.821 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.001 local terms energy: -147.380202 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -50.017 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: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -567.112670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.112670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.504411 (E_RNA) where: Base-Base interactions energy: -434.214 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.001 local terms energy: -133.289320 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -47.939 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: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -551.339762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.339762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.718945 (E_RNA) where: Base-Base interactions energy: -416.161 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.002 local terms energy: -135.555214 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -49.744 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: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -557.319686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.319686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.577407 (E_RNA) where: Base-Base interactions energy: -413.853 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.003 local terms energy: -143.721261 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -44.759 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -554.966785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.966785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.047958 (E_RNA) where: Base-Base interactions energy: -410.389 where: short stacking energy: -154.051 Base-Backbone interact. energy: -0.001 local terms energy: -144.658065 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -50.638 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: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -611.208735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.208735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.444419 (E_RNA) where: Base-Base interactions energy: -442.810 where: short stacking energy: -173.151 Base-Backbone interact. energy: -0.001 local terms energy: -168.633889 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -50.321 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: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -605.741014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.741014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.841173 (E_RNA) where: Base-Base interactions energy: -448.746 where: short stacking energy: -173.416 Base-Backbone interact. energy: -0.001 local terms energy: -157.094909 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -48.733 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: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -596.954671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.954671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.215316 (E_RNA) where: Base-Base interactions energy: -441.004 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.001 local terms energy: -156.210351 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -49.701 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: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -584.326214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.326214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.526074 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -158.614 Base-Backbone interact. energy: 2.069 local terms energy: -164.995042 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -48.024 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: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -582.011800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.011800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.358315 (E_RNA) where: Base-Base interactions energy: -431.693 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.001 local terms energy: -150.664779 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -50.062 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: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -568.600172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.600172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.678355 (E_RNA) where: Base-Base interactions energy: -427.355 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.001 local terms energy: -141.323003 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -47.629 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: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -563.556753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.556753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.725209 (E_RNA) where: Base-Base interactions energy: -420.318 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.575 local terms energy: -142.832520 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -49.464 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: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -562.209572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.209572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.663658 (E_RNA) where: Base-Base interactions energy: -426.018 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.002 local terms energy: -136.643998 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -48.561 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: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -553.773368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.773368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.043394 (E_RNA) where: Base-Base interactions energy: -401.760 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.003 local terms energy: -153.280533 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 1.270 (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: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -561.765945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.765945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.804168 (E_RNA) where: Base-Base interactions energy: -414.409 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.158 local terms energy: -147.237579 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -49.860 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: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -609.225393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.225393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.297023 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.001 local terms energy: -168.262868 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -50.735 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: 404 Temperature: 0.950000 Total energy: -606.670531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.670531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.843373 (E_RNA) where: Base-Base interactions energy: -437.596 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.041 local terms energy: -169.206184 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -51.065 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: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -596.030011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.372263 (E_RNA) where: Base-Base interactions energy: -434.918 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.007 local terms energy: -161.447255 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.512 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: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -591.899896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.899896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.106489 (E_RNA) where: Base-Base interactions energy: -437.178 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.001 local terms energy: -154.927472 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -49.170 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: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -589.136510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.136510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.536981 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.001 local terms energy: -161.253894 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -50.915 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: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -567.592195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.592195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.752577 (E_RNA) where: Base-Base interactions energy: -421.578 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.001 local terms energy: -146.173149 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -45.811 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: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -568.955023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.955023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.245543 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.002 local terms energy: -151.447848 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -51.081 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: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -573.380000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.380000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.692134 (E_RNA) where: Base-Base interactions energy: -418.886 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.001 local terms energy: -154.805556 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -50.445 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: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -550.395505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.395505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.580117 (E_RNA) where: Base-Base interactions energy: -413.749 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.171 local terms energy: -136.659754 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -46.975 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: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -528.848466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.848466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.318028 (E_RNA) where: Base-Base interactions energy: -400.731 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.030 local terms energy: -128.557247 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -45.495 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: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -606.691808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.691808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.928861 (E_RNA) where: Base-Base interactions energy: -437.053 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.009 local terms energy: -169.866735 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -49.934 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: 405 Temperature: 0.950000 Total energy: -596.614904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.614904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.901808 (E_RNA) where: Base-Base interactions energy: -438.560 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.004 local terms energy: -158.337579 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -50.485 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: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -601.108575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.108575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.609042 (E_RNA) where: Base-Base interactions energy: -438.374 where: short stacking energy: -171.166 Base-Backbone interact. energy: 0.893 local terms energy: -165.104803 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -599.058190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.058190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.210846 (E_RNA) where: Base-Base interactions energy: -442.409 where: short stacking energy: -170.861 Base-Backbone interact. energy: 0.014 local terms energy: -156.815622 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -52.507 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: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -585.076691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.076691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.368244 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.280 local terms energy: -156.794412 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -48.431 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: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -577.279514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.279514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.745243 (E_RNA) where: Base-Base interactions energy: -425.533 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.165 local terms energy: -152.047867 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -49.223 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -569.118340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.118340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.302283 (E_RNA) where: Base-Base interactions energy: -422.160 where: short stacking energy: -161.307 Base-Backbone interact. energy: 0.349 local terms energy: -147.491132 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -47.559 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: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -559.519389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.519389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.995036 (E_RNA) where: Base-Base interactions energy: -410.789 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.002 local terms energy: -149.204974 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -47.246 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: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -567.190182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.190182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.430252 (E_RNA) where: Base-Base interactions energy: -419.835 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.122 local terms energy: -147.473250 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -46.913 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: 405 Temperature: 1.350000 Total energy: -539.939134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.939134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.069172 (E_RNA) where: Base-Base interactions energy: -407.609 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.004 local terms energy: -133.456536 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 1.130 (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: 406 Temperature: 0.900000 Total energy: -612.252096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.252096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.305958 (E_RNA) where: Base-Base interactions energy: -448.535 where: short stacking energy: -175.700 Base-Backbone interact. energy: -0.048 local terms energy: -163.723335 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.870 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: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -606.160557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.160557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.407780 (E_RNA) where: Base-Base interactions energy: -450.082 where: short stacking energy: -171.835 Base-Backbone interact. energy: -0.075 local terms energy: -156.250535 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -50.254 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: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -604.603895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.603895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.772412 (E_RNA) where: Base-Base interactions energy: -438.982 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.005 local terms energy: -165.784580 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -50.949 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -591.993869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.993869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.084192 (E_RNA) where: Base-Base interactions energy: -442.153 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.041 local terms energy: -149.890323 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -47.319 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: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -589.669704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.669704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779226 (E_RNA) where: Base-Base interactions energy: -438.029 where: short stacking energy: -173.609 Base-Backbone interact. energy: -0.001 local terms energy: -151.748630 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -48.919 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: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -587.125154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.125154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.500289 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.012 local terms energy: -160.195121 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.728 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: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -564.822370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.822370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.869114 (E_RNA) where: Base-Base interactions energy: -428.926 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.002 local terms energy: -135.940626 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -49.106 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: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -564.311779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.311779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.656600 (E_RNA) where: Base-Base interactions energy: -427.905 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.007 local terms energy: -136.745424 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -48.904 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: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -555.898839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.898839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.441838 (E_RNA) where: Base-Base interactions energy: -411.208 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.286 local terms energy: -144.948331 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -47.326 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: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -555.177617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.177617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.244561 (E_RNA) where: Base-Base interactions energy: -403.665 where: short stacking energy: -153.112 Base-Backbone interact. energy: -0.005 local terms energy: -151.573698 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -49.812 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: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -606.086477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.086477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.668764 (E_RNA) where: Base-Base interactions energy: -434.969 where: short stacking energy: -172.757 Base-Backbone interact. energy: -0.001 local terms energy: -171.698742 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -50.499 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: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -601.672277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.672277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.733098 (E_RNA) where: Base-Base interactions energy: -429.532 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.001 local terms energy: -172.200185 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -52.036 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: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -598.132319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.132319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.759279 (E_RNA) where: Base-Base interactions energy: -429.922 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.001 local terms energy: -168.836924 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. 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: -598.211786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.211786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.455074 (E_RNA) where: Base-Base interactions energy: -439.266 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.001 local terms energy: -159.188489 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -48.805 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: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -581.590171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.590171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.987734 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.002 local terms energy: -151.571648 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -49.358 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: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -581.000123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.000123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.317654 (E_RNA) where: Base-Base interactions energy: -430.436 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.002 local terms energy: -150.879395 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -49.540 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -562.178945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.178945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.332414 (E_RNA) where: Base-Base interactions energy: -415.089 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.002 local terms energy: -147.241715 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -48.331 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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -576.361053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.361053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.673886 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.003 local terms energy: -150.418055 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -47.807 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: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -555.096674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.096674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.605504 (E_RNA) where: Base-Base interactions energy: -416.432 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.000 local terms energy: -139.173182 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -47.685 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: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -533.526712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.526712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.698487 (E_RNA) where: Base-Base interactions energy: -393.958 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.036 local terms energy: -139.704160 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -47.010 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: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -613.664702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.664702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.827881 (E_RNA) where: Base-Base interactions energy: -447.045 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.004 local terms energy: -166.778530 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -51.876 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: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -605.848614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.848614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.980794 (E_RNA) where: Base-Base interactions energy: -435.982 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.001 local terms energy: -169.998075 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -51.226 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: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -604.244286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.244286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.639435 (E_RNA) where: Base-Base interactions energy: -437.470 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.002 local terms energy: -167.167686 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -50.193 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: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -589.356985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.356985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.575825 (E_RNA) where: Base-Base interactions energy: -437.339 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.006 local terms energy: -152.230789 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -48.489 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: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -602.248644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.248644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.338493 (E_RNA) where: Base-Base interactions energy: -435.419 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.002 local terms energy: -166.917999 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -49.803 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: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -576.227985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.227985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.649771 (E_RNA) where: Base-Base interactions energy: -430.246 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.002 local terms energy: -146.401691 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -49.527 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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -574.339486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.339486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.629229 (E_RNA) where: Base-Base interactions energy: -431.372 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.001 local terms energy: -143.255689 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -49.140 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: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -551.729958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.729958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.151328 (E_RNA) where: Base-Base interactions energy: -410.792 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.016 local terms energy: -141.343473 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -48.721 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: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -555.866433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.866433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.366519 (E_RNA) where: Base-Base interactions energy: -415.237 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.011 local terms energy: -141.118132 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -48.283 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: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -538.756141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.756141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.097479 (E_RNA) where: Base-Base interactions energy: -409.938 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.006 local terms energy: -129.153671 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -44.989 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: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -607.436228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.436228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.796897 (E_RNA) where: Base-Base interactions energy: -445.165 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.001 local terms energy: -162.631044 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.146 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: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -605.502200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.502200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.693577 (E_RNA) where: Base-Base interactions energy: -445.779 where: short stacking energy: -173.426 Base-Backbone interact. energy: -0.075 local terms energy: -159.839993 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -52.062 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: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -591.064246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.064246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.321910 (E_RNA) where: Base-Base interactions energy: -441.228 where: short stacking energy: -175.216 Base-Backbone interact. energy: -0.004 local terms energy: -150.090184 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.396 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: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -592.544212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.544212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.839870 (E_RNA) where: Base-Base interactions energy: -428.481 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.000 local terms energy: -164.358721 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -50.857 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: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -571.974200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.974200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.507361 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.038 local terms energy: -149.267021 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -48.702 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: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -576.466243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.466243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.824137 (E_RNA) where: Base-Base interactions energy: -421.656 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.011 local terms energy: -155.157224 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -48.217 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: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -577.139636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.139636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.468570 (E_RNA) where: Base-Base interactions energy: -421.752 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.024 local terms energy: -155.692967 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -48.216 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: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -566.475270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.475270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.614837 (E_RNA) where: Base-Base interactions energy: -421.011 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.491 local terms energy: -145.112828 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -50.705 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: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -559.794126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.794126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.285647 (E_RNA) where: Base-Base interactions energy: -423.380 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.534 local terms energy: -136.371561 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -47.715 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: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -546.334350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.334350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.776276 (E_RNA) where: Base-Base interactions energy: -404.248 where: short stacking energy: -155.475 Base-Backbone interact. energy: -0.002 local terms energy: -142.525934 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -47.516 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: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -610.166641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.166641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.484512 (E_RNA) where: Base-Base interactions energy: -451.326 where: short stacking energy: -173.849 Base-Backbone interact. energy: -0.003 local terms energy: -159.155476 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -50.393 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: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -596.666848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.666848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.819343 (E_RNA) where: Base-Base interactions energy: -445.410 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.004 local terms energy: -151.405184 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -47.527 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: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -606.575385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.575385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.709650 (E_RNA) where: Base-Base interactions energy: -442.241 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.001 local terms energy: -164.468173 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.667 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: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -584.919129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.919129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.022975 (E_RNA) where: Base-Base interactions energy: -427.534 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.000 local terms energy: -157.488824 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -52.101 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: 410 Temperature: 1.100000 Total energy: -575.046076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.046076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.125161 (E_RNA) where: Base-Base interactions energy: -427.628 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.002 local terms energy: -147.495571 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -48.808 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: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -568.190096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.190096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.839600 (E_RNA) where: Base-Base interactions energy: -417.343 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.012 local terms energy: -151.484605 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -44.636 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: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -574.577935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.577935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.143346 (E_RNA) where: Base-Base interactions energy: -420.497 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.001 local terms energy: -154.645830 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -49.604 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: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -552.715979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.715979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.515530 (E_RNA) where: Base-Base interactions energy: -415.292 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.001 local terms energy: -138.222716 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -47.981 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: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -551.359357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.359357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.533073 (E_RNA) where: Base-Base interactions energy: -417.255 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.197 local terms energy: -134.081158 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -43.956 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: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -560.864844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.864844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.015823 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.001 local terms energy: -136.616818 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -50.149 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: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -616.397310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.397310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.526910 (E_RNA) where: Base-Base interactions energy: -450.790 where: short stacking energy: -173.586 Base-Backbone interact. energy: -0.001 local terms energy: -165.735930 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -50.230 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: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -615.538884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.538884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.168600 (E_RNA) where: Base-Base interactions energy: -450.248 where: short stacking energy: -175.057 Base-Backbone interact. energy: -0.000 local terms energy: -165.919761 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -51.386 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: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -605.077283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.077283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.446145 (E_RNA) where: Base-Base interactions energy: -444.639 where: short stacking energy: -173.248 Base-Backbone interact. energy: -0.006 local terms energy: -160.800927 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -49.213 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: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -594.857083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.857083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.273652 (E_RNA) where: Base-Base interactions energy: -434.001 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.575 local terms energy: -160.697221 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -50.727 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: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -586.771323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.771323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.915378 (E_RNA) where: Base-Base interactions energy: -433.151 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.002 local terms energy: -153.761884 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -51.187 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: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -576.075203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.075203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.730097 (E_RNA) where: Base-Base interactions energy: -431.956 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.001 local terms energy: -144.773109 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -48.628 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: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -568.218216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.218216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.240996 (E_RNA) where: Base-Base interactions energy: -408.393 where: short stacking energy: -158.742 Base-Backbone interact. energy: -0.004 local terms energy: -160.844085 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -50.983 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: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -561.269437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.269437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.439538 (E_RNA) where: Base-Base interactions energy: -408.886 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.001 local terms energy: -152.552630 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -51.489 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: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -561.474977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.474977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.792844 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.004 local terms energy: -148.394545 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -47.335 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: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -529.608988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.608988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.830835 (E_RNA) where: Base-Base interactions energy: -392.214 where: short stacking energy: -147.785 Base-Backbone interact. energy: -0.004 local terms energy: -137.613079 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -46.492 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: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -614.984304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.984304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.257444 (E_RNA) where: Base-Base interactions energy: -448.440 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.009 local terms energy: -166.809118 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -53.303 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: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -606.873720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.873720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.966510 (E_RNA) where: Base-Base interactions energy: -445.216 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.001 local terms energy: -161.749482 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -52.383 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: 412 Temperature: 1.000000 Total energy: -592.248815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.248815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.489125 (E_RNA) where: Base-Base interactions energy: -438.070 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.001 local terms energy: -154.417410 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.150 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: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -595.736540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.056732 (E_RNA) where: Base-Base interactions energy: -430.651 where: short stacking energy: -166.167 Base-Backbone interact. energy: 0.376 local terms energy: -165.781890 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -48.504 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: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -578.709876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.709876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.083910 (E_RNA) where: Base-Base interactions energy: -429.400 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.219 local terms energy: -149.464877 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -48.396 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: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -577.098684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.098684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.211504 (E_RNA) where: Base-Base interactions energy: -428.249 where: short stacking energy: -165.305 Base-Backbone interact. energy: 1.159 local terms energy: -150.121536 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -50.705 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: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -565.771111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.771111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.851362 (E_RNA) where: Base-Base interactions energy: -424.735 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.211 local terms energy: -140.904693 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -48.322 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: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -569.773273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.773273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.006470 (E_RNA) where: Base-Base interactions energy: -413.906 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.001 local terms energy: -156.099859 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -50.759 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: 412 Temperature: 1.300000 Total energy: -547.128214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.128214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.239987 (E_RNA) where: Base-Base interactions energy: -408.071 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.007 local terms energy: -139.161850 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -45.591 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: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -564.514788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.514788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.962217 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.001 local terms energy: -144.504478 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -47.123 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: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -614.949185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.949185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.479175 (E_RNA) where: Base-Base interactions energy: -443.312 where: short stacking energy: -177.339 Base-Backbone interact. energy: -0.001 local terms energy: -172.166279 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -51.888 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: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -602.782265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.782265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.938071 (E_RNA) where: Base-Base interactions energy: -437.645 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.002 local terms energy: -165.291341 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -49.986 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: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -597.071790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.071790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.441766 (E_RNA) where: Base-Base interactions energy: -435.767 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.020 local terms energy: -161.655584 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -50.015 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: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -589.914502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.914502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.296804 (E_RNA) where: Base-Base interactions energy: -430.769 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.000 local terms energy: -159.970198 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -584.990768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.990768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.463924 (E_RNA) where: Base-Base interactions energy: -433.743 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.283 local terms energy: -151.438602 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -49.415 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: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -572.476546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.476546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.682746 (E_RNA) where: Base-Base interactions energy: -434.756 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.290 local terms energy: -137.637007 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -48.076 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: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -571.929382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.929382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.143198 (E_RNA) where: Base-Base interactions energy: -429.917 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.001 local terms energy: -142.225803 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -47.153 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: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -575.959590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.959590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.550920 (E_RNA) where: Base-Base interactions energy: -422.752 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.124 local terms energy: -153.675177 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -51.007 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: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -556.032074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.032074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.674654 (E_RNA) where: Base-Base interactions energy: -409.647 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.010 local terms energy: -147.017709 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -47.738 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: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -548.136589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.136589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.676799 (E_RNA) where: Base-Base interactions energy: -419.030 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.043 local terms energy: -129.604459 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -49.146 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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -606.100386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.100386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.308548 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.001 local terms energy: -168.564224 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -51.998 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: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -602.947761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.947761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.128073 (E_RNA) where: Base-Base interactions energy: -443.050 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.156 local terms energy: -159.921670 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -51.012 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: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -605.984905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.984905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.341666 (E_RNA) where: Base-Base interactions energy: -432.762 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.041 local terms energy: -173.538873 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -51.389 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: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -594.511673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.511673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.758323 (E_RNA) where: Base-Base interactions energy: -440.288 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.001 local terms energy: -155.471245 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -585.470364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.470364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.733015 (E_RNA) where: Base-Base interactions energy: -429.621 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.004 local terms energy: -156.108166 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -46.931 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: 414 Temperature: 1.150000 Total energy: -565.071691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.071691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.391093 (E_RNA) where: Base-Base interactions energy: -426.808 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.001 local terms energy: -138.581587 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -49.797 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: 414 Temperature: 1.200000 Total energy: -578.039376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.039376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.390981 (E_RNA) where: Base-Base interactions energy: -421.231 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.007 local terms energy: -157.153246 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -53.092 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: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -559.718603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.718603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.915946 (E_RNA) where: Base-Base interactions energy: -417.307 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.588 local terms energy: -142.020416 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -47.687 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: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -555.507370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.507370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.851668 (E_RNA) where: Base-Base interactions energy: -419.810 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.001 local terms energy: -136.041008 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -47.434 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: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -552.067958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.067958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.343384 (E_RNA) where: Base-Base interactions energy: -416.680 where: short stacking energy: -152.641 Base-Backbone interact. energy: -0.012 local terms energy: -135.651832 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -47.785 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: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -614.677725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.677725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.909516 (E_RNA) where: Base-Base interactions energy: -444.398 where: short stacking energy: -173.872 Base-Backbone interact. energy: -0.001 local terms energy: -170.510811 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -51.511 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: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -609.159335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.159335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.498956 (E_RNA) where: Base-Base interactions energy: -446.418 where: short stacking energy: -176.870 Base-Backbone interact. energy: -0.125 local terms energy: -162.956071 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -51.916 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: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -604.272250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.272250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.472453 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.043 local terms energy: -167.593730 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -51.057 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: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -592.869083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.869083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.062009 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.003 local terms energy: -155.722837 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -49.345 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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -584.565221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.565221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.791147 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.172 local terms energy: -155.007012 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -49.446 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: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -579.487715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.487715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.653301 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.001 local terms energy: -143.684911 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -46.453 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: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -572.689640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.689640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.813160 (E_RNA) where: Base-Base interactions energy: -416.765 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.010 local terms energy: -157.037348 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -49.594 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: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -563.842164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.842164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.412237 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.006 local terms energy: -138.340793 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -553.848704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.848704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.215751 (E_RNA) where: Base-Base interactions energy: -418.901 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.000 local terms energy: -135.314739 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -48.167 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: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -537.571042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.571042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.725358 (E_RNA) where: Base-Base interactions energy: -412.044 where: short stacking energy: -156.338 Base-Backbone interact. energy: 0.685 local terms energy: -126.366780 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -49.144 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: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -617.004703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.004703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.113263 (E_RNA) where: Base-Base interactions energy: -452.120 where: short stacking energy: -176.035 Base-Backbone interact. energy: -0.004 local terms energy: -164.989307 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -50.829 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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -607.045126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.045126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.188904 (E_RNA) where: Base-Base interactions energy: -436.937 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.002 local terms energy: -170.249290 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -51.060 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: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -595.252316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.252316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.828564 (E_RNA) where: Base-Base interactions energy: -440.946 where: short stacking energy: -172.834 Base-Backbone interact. energy: -0.041 local terms energy: -155.031067 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -591.165040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.165040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.463662 (E_RNA) where: Base-Base interactions energy: -434.785 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.008 local terms energy: -156.671337 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -49.235 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: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -594.322167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.322167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.073431 (E_RNA) where: Base-Base interactions energy: -432.071 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.001 local terms energy: -163.001670 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -50.832 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: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -590.487785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.487785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.752304 (E_RNA) where: Base-Base interactions energy: -443.981 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.001 local terms energy: -146.770449 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -51.896 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: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -562.329590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.329590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.672852 (E_RNA) where: Base-Base interactions energy: -409.077 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.042 local terms energy: -153.554374 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -49.909 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: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -559.820338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.820338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.317624 (E_RNA) where: Base-Base interactions energy: -406.005 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.008 local terms energy: -154.305355 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -47.338 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: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -562.556898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.556898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.971660 (E_RNA) where: Base-Base interactions energy: -405.890 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.000 local terms energy: -157.845815 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -543.306906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.306906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.427998 (E_RNA) where: Base-Base interactions energy: -396.058 where: short stacking energy: -147.550 Base-Backbone interact. energy: -0.001 local terms energy: -148.368863 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -49.970 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: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -622.984556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.984556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.086224 (E_RNA) where: Base-Base interactions energy: -451.773 where: short stacking energy: -175.140 Base-Backbone interact. energy: -0.001 local terms energy: -171.312654 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -50.678 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: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -595.430132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.430132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.622071 (E_RNA) where: Base-Base interactions energy: -436.895 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.001 local terms energy: -158.726188 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -46.380 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: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -600.678773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.678773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.716255 (E_RNA) where: Base-Base interactions energy: -426.320 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.005 local terms energy: -174.391386 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -52.894 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: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -593.267281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.267281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.419558 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.002 local terms energy: -162.827914 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -48.950 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: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -587.110304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.110304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.192366 (E_RNA) where: Base-Base interactions energy: -431.555 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.001 local terms energy: -155.636714 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -52.565 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: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -578.149519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.149519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.496094 (E_RNA) where: Base-Base interactions energy: -423.909 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.002 local terms energy: -154.585743 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -49.016 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: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -575.991482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.991482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.316692 (E_RNA) where: Base-Base interactions energy: -425.114 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.000 local terms energy: -151.202345 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -49.307 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: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -564.767447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.767447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.019947 (E_RNA) where: Base-Base interactions energy: -420.385 where: short stacking energy: -161.112 Base-Backbone interact. energy: -0.007 local terms energy: -144.627721 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -48.954 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: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -561.126702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.126702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.250805 (E_RNA) where: Base-Base interactions energy: -415.160 where: short stacking energy: -152.258 Base-Backbone interact. energy: -0.011 local terms energy: -146.079103 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -44.977 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: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -548.848434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.848434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.401579 (E_RNA) where: Base-Base interactions energy: -413.631 where: short stacking energy: -159.014 Base-Backbone interact. energy: -0.012 local terms energy: -135.759036 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -47.833 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: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -597.451737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.451737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534351 (E_RNA) where: Base-Base interactions energy: -446.718 where: short stacking energy: -172.847 Base-Backbone interact. energy: -0.003 local terms energy: -150.813443 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.416 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: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -601.764141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.764141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.026786 (E_RNA) where: Base-Base interactions energy: -442.890 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.001 local terms energy: -159.136180 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.168 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: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -603.525431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.525431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.663430 (E_RNA) where: Base-Base interactions energy: -444.058 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.001 local terms energy: -159.605203 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -49.406 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: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -592.412816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.412816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.776421 (E_RNA) where: Base-Base interactions energy: -440.027 where: short stacking energy: -174.278 Base-Backbone interact. energy: -0.001 local terms energy: -152.748617 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -50.877 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: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -591.016825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.016825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.219591 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.002 local terms energy: -163.568795 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -49.730 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: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -575.703568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.703568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.149415 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.001 local terms energy: -152.666744 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -50.027 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: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -562.522540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.522540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.930993 (E_RNA) where: Base-Base interactions energy: -426.460 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.001 local terms energy: -136.469228 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -46.686 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: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -571.756936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.756936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.847045 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.003 local terms energy: -146.915202 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -47.727 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: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -565.860219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.860219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.072674 (E_RNA) where: Base-Base interactions energy: -426.027 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.001 local terms energy: -140.045062 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -50.928 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: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -558.452052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.452052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.833572 (E_RNA) where: Base-Base interactions energy: -411.318 where: short stacking energy: -152.329 Base-Backbone interact. energy: -0.414 local terms energy: -147.102086 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.306 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: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -601.307051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.307051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.508152 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.408 local terms energy: -160.135558 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.670 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: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -598.807608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.807608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.938915 (E_RNA) where: Base-Base interactions energy: -432.699 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.003 local terms energy: -166.237457 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -51.809 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: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -599.191733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.191733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.364651 (E_RNA) where: Base-Base interactions energy: -443.919 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.003 local terms energy: -155.443406 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -52.805 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: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -595.247930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.247930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.357223 (E_RNA) where: Base-Base interactions energy: -436.996 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.003 local terms energy: -158.358628 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.281 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: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -589.058153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.058153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.482715 (E_RNA) where: Base-Base interactions energy: -430.705 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.001 local terms energy: -158.777126 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -48.954 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: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -583.748526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.748526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.116714 (E_RNA) where: Base-Base interactions energy: -432.825 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.001 local terms energy: -151.289989 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -49.527 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: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -570.993863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.993863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.723001 (E_RNA) where: Base-Base interactions energy: -423.518 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.001 local terms energy: -148.203390 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -47.831 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: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -567.880656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.880656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.039677 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.003 local terms energy: -142.756075 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -48.304 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: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -547.388534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.388534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.841622 (E_RNA) where: Base-Base interactions energy: -399.387 where: short stacking energy: -145.089 Base-Backbone interact. energy: -0.003 local terms energy: -148.451927 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -46.794 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: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -555.123388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.123388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.580831 (E_RNA) where: Base-Base interactions energy: -424.338 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.005 local terms energy: -131.237125 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -45.263 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: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -613.848317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.848317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.152675 (E_RNA) where: Base-Base interactions energy: -446.762 where: short stacking energy: -174.449 Base-Backbone interact. energy: -0.001 local terms energy: -167.390056 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -50.641 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: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -602.647939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.647939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.004510 (E_RNA) where: Base-Base interactions energy: -441.531 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.000 local terms energy: -161.473476 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.440 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: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -607.690682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.690682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.239025 (E_RNA) where: Base-Base interactions energy: -436.372 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.000 local terms energy: -171.867001 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -51.651 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: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -594.753778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.753778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.882760 (E_RNA) where: Base-Base interactions energy: -447.204 where: short stacking energy: -177.154 Base-Backbone interact. energy: -0.574 local terms energy: -147.104765 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -48.626 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: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -580.365836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.365836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.694198 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.593 local terms energy: -161.295225 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -583.726826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.726826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.340649 (E_RNA) where: Base-Base interactions energy: -432.639 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.241 local terms energy: -151.460517 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -46.609 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: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -578.882458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.882458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.148327 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.575 local terms energy: -149.581759 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -47.941 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: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -575.829747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.829747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.152995 (E_RNA) where: Base-Base interactions energy: -432.713 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.000 local terms energy: -143.439585 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -47.130 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: 420 Temperature: 1.300000 Total energy: -559.889174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.889174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.539770 (E_RNA) where: Base-Base interactions energy: -415.468 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.002 local terms energy: -145.069505 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -47.140 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: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -538.883699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.883699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.518433 (E_RNA) where: Base-Base interactions energy: -406.370 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.002 local terms energy: -133.146483 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -614.131563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.131563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.463760 (E_RNA) where: Base-Base interactions energy: -441.877 where: short stacking energy: -171.680 Base-Backbone interact. energy: -0.076 local terms energy: -172.510688 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -51.788 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: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -602.681610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.681610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.839069 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -171.720 Base-Backbone interact. energy: -0.000 local terms energy: -163.830017 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -48.788 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: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -607.906612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.906612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.934136 (E_RNA) where: Base-Base interactions energy: -443.321 where: short stacking energy: -174.049 Base-Backbone interact. energy: -0.001 local terms energy: -164.612487 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -51.217 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: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -591.941853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.941853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.197887 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.001 local terms energy: -162.359389 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -585.144921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.144921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.334985 (E_RNA) where: Base-Base interactions energy: -426.980 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.003 local terms energy: -158.352060 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -49.873 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: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -571.817717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.817717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.501627 (E_RNA) where: Base-Base interactions energy: -435.332 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.001 local terms energy: -137.168535 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -49.629 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: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -566.075195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.075195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.614483 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.004 local terms energy: -143.254936 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -48.545 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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -567.454460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.454460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.061637 (E_RNA) where: Base-Base interactions energy: -419.055 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.001 local terms energy: -149.005577 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -50.791 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -562.602059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.602059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.107911 (E_RNA) where: Base-Base interactions energy: -409.037 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.001 local terms energy: -154.070197 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -49.578 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: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -552.305122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.305122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.979427 (E_RNA) where: Base-Base interactions energy: -410.230 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.002 local terms energy: -142.748069 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -48.278 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: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -614.903719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.903719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.016864 (E_RNA) where: Base-Base interactions energy: -445.897 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.005 local terms energy: -169.115256 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -49.573 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: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -601.123000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.123000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.299081 (E_RNA) where: Base-Base interactions energy: -430.974 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.002 local terms energy: -170.322662 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -50.289 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: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -595.742846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.742846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.983860 (E_RNA) where: Base-Base interactions energy: -439.479 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.000 local terms energy: -156.504527 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.970 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: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -592.198245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.198245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.479256 (E_RNA) where: Base-Base interactions energy: -430.921 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.587 local terms energy: -160.971212 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -49.319 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: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -580.041899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.041899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.298426 (E_RNA) where: Base-Base interactions energy: -428.897 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.001 local terms energy: -151.400649 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -47.057 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: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -570.500122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.500122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.557695 (E_RNA) where: Base-Base interactions energy: -418.050 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.089 local terms energy: -152.418559 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.799 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: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -567.049796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.049796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.304792 (E_RNA) where: Base-Base interactions energy: -411.036 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.000 local terms energy: -156.268251 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -48.042 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: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -560.464396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.464396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.739281 (E_RNA) where: Base-Base interactions energy: -421.321 where: short stacking energy: -166.298 Base-Backbone interact. energy: 0.321 local terms energy: -139.738799 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -50.373 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: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -546.177377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.177377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.684605 (E_RNA) where: Base-Base interactions energy: -400.393 where: short stacking energy: -152.498 Base-Backbone interact. energy: -0.009 local terms energy: -146.281930 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -48.251 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: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -552.893128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.893128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.593185 (E_RNA) where: Base-Base interactions energy: -411.473 where: short stacking energy: -156.783 Base-Backbone interact. energy: -0.590 local terms energy: -141.530028 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -48.590 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: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -615.483975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.483975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.632877 (E_RNA) where: Base-Base interactions energy: -444.979 where: short stacking energy: -172.116 Base-Backbone interact. energy: -0.002 local terms energy: -170.855596 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -597.325061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.325061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.550613 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.001 local terms energy: -159.044323 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -49.748 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: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -601.647163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.647163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.867012 (E_RNA) where: Base-Base interactions energy: -440.843 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.239 local terms energy: -160.785775 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -49.919 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: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -592.067697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.067697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.200585 (E_RNA) where: Base-Base interactions energy: -436.394 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.002 local terms energy: -155.804955 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -49.889 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: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -588.067890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.067890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.302645 (E_RNA) where: Base-Base interactions energy: -434.703 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.001 local terms energy: -153.599036 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -49.711 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: 423 Temperature: 1.150000 Total energy: -574.292207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.292207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.541514 (E_RNA) where: Base-Base interactions energy: -428.916 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.006 local terms energy: -145.619902 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -50.951 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: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -570.004225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.004225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.512902 (E_RNA) where: Base-Base interactions energy: -418.694 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.280 local terms energy: -151.538872 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -49.289 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: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -548.166659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.166659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.901170 (E_RNA) where: Base-Base interactions energy: -414.217 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.001 local terms energy: -134.682829 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -47.846 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: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -555.400773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.400773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.838440 (E_RNA) where: Base-Base interactions energy: -419.328 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.047 local terms energy: -136.463340 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -50.170 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -541.838228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.838228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.234367 (E_RNA) where: Base-Base interactions energy: -418.480 where: short stacking energy: -160.106 Base-Backbone interact. energy: 0.782 local terms energy: -124.536427 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -49.325 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: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -610.020327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.020327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.098232 (E_RNA) where: Base-Base interactions energy: -440.819 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.001 local terms energy: -169.278237 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -49.333 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: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -612.452237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.452237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.566164 (E_RNA) where: Base-Base interactions energy: -440.081 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.001 local terms energy: -172.559904 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -604.079301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.079301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.623530 (E_RNA) where: Base-Base interactions energy: -436.531 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.002 local terms energy: -168.090187 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -49.960 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: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -588.856361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.856361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.047758 (E_RNA) where: Base-Base interactions energy: -435.483 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.002 local terms energy: -153.562649 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -47.639 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: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -577.950743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.950743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.438996 (E_RNA) where: Base-Base interactions energy: -421.093 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.002 local terms energy: -157.343454 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.531 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: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -574.856766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.856766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.176496 (E_RNA) where: Base-Base interactions energy: -426.395 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.003 local terms energy: -148.778317 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -50.153 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: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -558.469820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.469820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.691003 (E_RNA) where: Base-Base interactions energy: -419.194 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.282 local terms energy: -139.214595 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -45.705 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: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -551.927449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.927449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.754046 (E_RNA) where: Base-Base interactions energy: -405.235 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.001 local terms energy: -147.518578 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -51.253 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: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -555.706205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.706205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.327407 (E_RNA) where: Base-Base interactions energy: -408.106 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.211 local terms energy: -148.010568 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.609 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: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -543.914021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.914021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.110616 (E_RNA) where: Base-Base interactions energy: -401.954 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.006 local terms energy: -142.150515 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.448 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: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -607.142006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.142006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.261913 (E_RNA) where: Base-Base interactions energy: -441.780 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.005 local terms energy: -165.477557 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.794 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: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -602.271384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.271384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.400110 (E_RNA) where: Base-Base interactions energy: -441.066 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.005 local terms energy: -161.328824 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -50.979 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: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -602.096634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.096634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.215957 (E_RNA) where: Base-Base interactions energy: -439.620 where: short stacking energy: -166.889 Base-Backbone interact. energy: 0.740 local terms energy: -163.336029 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -48.686 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: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -590.815518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.815518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.201317 (E_RNA) where: Base-Base interactions energy: -436.016 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.002 local terms energy: -155.183343 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -47.523 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: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -575.208055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.208055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.486287 (E_RNA) where: Base-Base interactions energy: -419.558 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.001 local terms energy: -155.928099 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -46.732 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: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -558.562266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.562266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.790202 (E_RNA) where: Base-Base interactions energy: -416.383 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.005 local terms energy: -142.402434 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -47.313 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: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -572.116445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.116445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.333462 (E_RNA) where: Base-Base interactions energy: -422.374 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.001 local terms energy: -149.958483 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -48.582 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: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -562.333807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.333807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.630124 (E_RNA) where: Base-Base interactions energy: -416.370 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.001 local terms energy: -146.259467 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -50.643 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: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -552.326260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.326260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.917599 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.009 local terms energy: -142.702543 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -50.349 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: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -551.437212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.437212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.669079 (E_RNA) where: Base-Base interactions energy: -406.872 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.001 local terms energy: -144.795393 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -46.209 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: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -608.242127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.242127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.445176 (E_RNA) where: Base-Base interactions energy: -442.466 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.003 local terms energy: -165.976203 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -50.587 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: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -601.951087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.951087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.044685 (E_RNA) where: Base-Base interactions energy: -443.320 where: short stacking energy: -170.866 Base-Backbone interact. energy: -0.002 local terms energy: -158.723212 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -48.920 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: 426 Temperature: 1.000000 Total energy: -591.279849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.487614 (E_RNA) where: Base-Base interactions energy: -442.862 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.122 local terms energy: -148.503651 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -48.852 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: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -587.891543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.891543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.215037 (E_RNA) where: Base-Base interactions energy: -434.755 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.527 local terms energy: -152.932331 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -50.454 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: 426 Temperature: 1.100000 Total energy: -583.166182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.166182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.260939 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.001 local terms energy: -145.195044 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -48.859 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: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -582.766955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.766955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.534139 (E_RNA) where: Base-Base interactions energy: -424.733 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.001 local terms energy: -158.800213 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -48.475 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: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -572.468988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.468988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.846299 (E_RNA) where: Base-Base interactions energy: -416.217 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.003 local terms energy: -156.626199 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -49.271 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: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -563.313754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.313754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.611638 (E_RNA) where: Base-Base interactions energy: -412.958 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.039 local terms energy: -150.614811 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -48.277 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: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -563.784392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.784392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.099985 (E_RNA) where: Base-Base interactions energy: -413.293 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.579 local terms energy: -150.228203 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -51.036 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: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -568.177104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.177104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.762753 (E_RNA) where: Base-Base interactions energy: -414.621 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.280 local terms energy: -153.861971 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -50.063 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: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -611.748790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.748790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.887168 (E_RNA) where: Base-Base interactions energy: -452.677 where: short stacking energy: -179.211 Base-Backbone interact. energy: -0.002 local terms energy: -159.208578 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -50.822 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: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -599.923921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.923921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.025223 (E_RNA) where: Base-Base interactions energy: -442.157 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.002 local terms energy: -157.866660 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -48.372 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: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -603.675230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.675230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.939261 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.001 local terms energy: -164.035559 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -48.702 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: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -588.956036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.956036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155887 (E_RNA) where: Base-Base interactions energy: -437.448 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.001 local terms energy: -151.706826 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -48.534 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: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -582.606622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.606622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.837151 (E_RNA) where: Base-Base interactions energy: -428.608 where: short stacking energy: -173.175 Base-Backbone interact. energy: -0.001 local terms energy: -154.227875 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -49.352 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: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -577.102266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.102266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.460786 (E_RNA) where: Base-Base interactions energy: -429.255 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.084 local terms energy: -148.122001 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -49.772 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: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -577.141634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.141634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.435265 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.000 local terms energy: -151.985274 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -49.433 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: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -573.022734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.022734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438458 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.026 local terms energy: -160.233100 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -49.090 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: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -559.097508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.097508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.559784 (E_RNA) where: Base-Base interactions energy: -413.092 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.001 local terms energy: -148.685839 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -555.950711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.950711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.063284 (E_RNA) where: Base-Base interactions energy: -408.689 where: short stacking energy: -153.143 Base-Backbone interact. energy: 0.195 local terms energy: -147.569136 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.209 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: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -601.160727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.160727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.358354 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.000 local terms energy: -165.368273 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -49.628 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: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -601.043251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.043251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.705801 (E_RNA) where: Base-Base interactions energy: -432.728 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.001 local terms energy: -168.976922 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -52.420 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: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -600.444911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.444911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.612812 (E_RNA) where: Base-Base interactions energy: -437.259 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.004 local terms energy: -163.350275 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.870 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: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -585.164673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.164673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.645459 (E_RNA) where: Base-Base interactions energy: -433.846 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.007 local terms energy: -151.792607 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -50.168 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: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -586.594719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.594719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.859598 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.008 local terms energy: -161.107664 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.911 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: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -570.140645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.140645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.358872 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.158 local terms energy: -139.180377 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -48.126 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: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -572.519336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.519336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.916373 (E_RNA) where: Base-Base interactions energy: -420.711 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.028 local terms energy: -152.177374 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -49.569 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: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -568.564395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.564395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.087619 (E_RNA) where: Base-Base interactions energy: -420.242 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.001 local terms energy: -148.844118 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -44.522 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: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -555.540293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.540293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.132754 (E_RNA) where: Base-Base interactions energy: -417.033 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.001 local terms energy: -139.098465 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -51.101 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: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -537.920538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.920538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.076055 (E_RNA) where: Base-Base interactions energy: -400.941 where: short stacking energy: -151.836 Base-Backbone interact. energy: 1.290 local terms energy: -138.485391 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -603.648275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.648275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.025877 (E_RNA) where: Base-Base interactions energy: -435.156 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.000 local terms energy: -168.869284 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -51.775 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: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -608.217179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.217179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.381477 (E_RNA) where: Base-Base interactions energy: -443.832 where: short stacking energy: -174.830 Base-Backbone interact. energy: -0.003 local terms energy: -164.545988 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -52.582 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: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -598.223901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.223901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.354081 (E_RNA) where: Base-Base interactions energy: -441.695 where: short stacking energy: -172.033 Base-Backbone interact. energy: -0.001 local terms energy: -156.658956 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -48.417 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: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -590.277489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.277489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.453023 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.005 local terms energy: -156.491634 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -49.119 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: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -585.319812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.319812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.649538 (E_RNA) where: Base-Base interactions energy: -438.096 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.042 local terms energy: -147.897922 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -569.686438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.926047 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -158.804 Base-Backbone interact. energy: 0.252 local terms energy: -143.375927 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -48.784 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: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -561.917819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.917819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.224984 (E_RNA) where: Base-Base interactions energy: -432.407 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.001 local terms energy: -129.816196 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -48.328 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: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -560.097709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.097709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.313579 (E_RNA) where: Base-Base interactions energy: -416.236 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.011 local terms energy: -144.066785 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -50.539 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: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -551.113763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.113763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.582335 (E_RNA) where: Base-Base interactions energy: -412.179 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.009 local terms energy: -139.394277 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -50.325 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: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -546.620992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.620992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.076452 (E_RNA) where: Base-Base interactions energy: -415.548 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.217 local terms energy: -131.311819 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -47.933 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: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -602.652514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.652514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.019716 (E_RNA) where: Base-Base interactions energy: -446.068 where: short stacking energy: -173.559 Base-Backbone interact. energy: -0.006 local terms energy: -156.946169 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.573 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: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -614.156804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.156804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.352964 (E_RNA) where: Base-Base interactions energy: -447.823 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.000 local terms energy: -166.529417 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -52.668 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: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -596.965505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.965505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.299194 (E_RNA) where: Base-Base interactions energy: -436.111 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.002 local terms energy: -161.186569 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.658 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: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -593.080524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.080524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.327578 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.041 local terms energy: -160.615064 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -51.478 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: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -582.758161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.758161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.175819 (E_RNA) where: Base-Base interactions energy: -417.611 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.309 local terms energy: -165.256511 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -49.650 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: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -580.924774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.924774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.959766 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.009 local terms energy: -151.470174 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -579.953881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.953881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.237183 (E_RNA) where: Base-Base interactions energy: -420.966 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.002 local terms energy: -159.269290 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -50.534 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: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -553.918613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.918613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.222507 (E_RNA) where: Base-Base interactions energy: -409.708 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.051 local terms energy: -144.463073 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -48.782 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: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -570.323190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.323190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.535887 (E_RNA) where: Base-Base interactions energy: -422.999 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.001 local terms energy: -147.536093 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -47.026 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: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -557.170168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.170168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.325262 (E_RNA) where: Base-Base interactions energy: -420.698 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.004 local terms energy: -136.623358 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -48.083 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: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -617.653053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.653053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.797383 (E_RNA) where: Base-Base interactions energy: -458.667 where: short stacking energy: -180.754 Base-Backbone interact. energy: -0.000 local terms energy: -159.129868 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -51.076 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: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -605.261128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.261128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.396116 (E_RNA) where: Base-Base interactions energy: -448.194 where: short stacking energy: -174.681 Base-Backbone interact. energy: 0.204 local terms energy: -157.406652 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.144 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: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -603.112307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.112307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.181372 (E_RNA) where: Base-Base interactions energy: -442.200 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.157 local terms energy: -160.823787 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -48.717 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: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -584.703079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.703079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.316057 (E_RNA) where: Base-Base interactions energy: -442.351 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.107 local terms energy: -142.858107 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -47.902 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: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -576.774450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.774450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.115969 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.003 local terms energy: -149.586070 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -49.833 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: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -578.009975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.009975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.172059 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.158 local terms energy: -143.649319 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -47.370 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: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -571.592034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.592034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.389133 (E_RNA) where: Base-Base interactions energy: -415.744 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.001 local terms energy: -158.803286 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -569.635515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.635515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.994567 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.001 local terms energy: -153.152867 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -48.581 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: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -548.848461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.848461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.847911 (E_RNA) where: Base-Base interactions energy: -408.878 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.001 local terms energy: -140.968370 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -45.868 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: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -558.009222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.009222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.158652 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.003 local terms energy: -144.509815 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -50.272 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: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -607.852759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.054559 (E_RNA) where: Base-Base interactions energy: -441.454 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.176 local terms energy: -166.423998 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -51.969 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: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -607.661922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.661922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.771502 (E_RNA) where: Base-Base interactions energy: -444.316 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.122 local terms energy: -163.333251 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -51.271 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: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -585.998753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.998753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.302266 (E_RNA) where: Base-Base interactions energy: -434.031 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.035 local terms energy: -152.235963 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -47.884 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: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -587.849643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.849643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.064782 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.001 local terms energy: -161.257531 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.792 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: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -577.922296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.922296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.382007 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.003 local terms energy: -149.791435 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -50.125 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: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -576.485945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.485945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.612196 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.002 local terms energy: -153.077530 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -48.073 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: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -579.232796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.232796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.456423 (E_RNA) where: Base-Base interactions energy: -433.422 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.000 local terms energy: -146.034630 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -47.562 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: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -559.924505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.924505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.250953 (E_RNA) where: Base-Base interactions energy: -422.511 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.005 local terms energy: -138.545798 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -553.268110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.268110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.774504 (E_RNA) where: Base-Base interactions energy: -410.172 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.005 local terms energy: -143.597724 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -46.678 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: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -545.459130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.459130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.798736 (E_RNA) where: Base-Base interactions energy: -410.530 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.413 local terms energy: -134.855556 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -47.843 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: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -615.610742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.610742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.931620 (E_RNA) where: Base-Base interactions energy: -442.021 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.001 local terms energy: -173.909520 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -52.467 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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -601.332800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.332800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.446699 (E_RNA) where: Base-Base interactions energy: -438.132 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.005 local terms energy: -163.309396 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -52.034 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: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -595.756420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.756420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.941150 (E_RNA) where: Base-Base interactions energy: -435.205 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.001 local terms energy: -160.735107 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -51.663 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: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -584.744902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.744902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.910245 (E_RNA) where: Base-Base interactions energy: -426.530 where: short stacking energy: -170.317 Base-Backbone interact. energy: -0.300 local terms energy: -158.080216 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -50.770 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: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -576.613438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.613438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.087831 (E_RNA) where: Base-Base interactions energy: -428.493 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.239 local terms energy: -148.355375 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -49.407 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: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -583.133864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.133864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.311272 (E_RNA) where: Base-Base interactions energy: -427.119 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.280 local terms energy: -155.912441 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -48.285 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: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -575.580967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.580967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.105677 (E_RNA) where: Base-Base interactions energy: -426.520 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.001 local terms energy: -149.861442 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -555.238072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.238072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.872832 (E_RNA) where: Base-Base interactions energy: -410.914 where: short stacking energy: -158.433 Base-Backbone interact. energy: -0.010 local terms energy: -144.948069 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.635 (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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -562.730430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.730430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.127512 (E_RNA) where: Base-Base interactions energy: -419.247 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.157 local terms energy: -144.145689 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -544.493585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.493585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.917227 (E_RNA) where: Base-Base interactions energy: -404.197 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.002 local terms energy: -140.718337 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -46.534 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: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -603.721177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.721177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.045845 (E_RNA) where: Base-Base interactions energy: -441.919 where: short stacking energy: -172.869 Base-Backbone interact. energy: 0.225 local terms energy: -162.351670 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -49.864 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: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -611.856418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.856418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.100034 (E_RNA) where: Base-Base interactions energy: -444.279 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.006 local terms energy: -167.815130 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -52.457 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: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -589.280896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.280896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.754061 (E_RNA) where: Base-Base interactions energy: -436.475 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.001 local terms energy: -153.278311 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -49.608 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: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -583.858879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.858879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.370769 (E_RNA) where: Base-Base interactions energy: -432.458 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.156 local terms energy: -151.756016 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -45.901 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: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -590.556730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.556730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.987698 (E_RNA) where: Base-Base interactions energy: -421.353 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.282 local terms energy: -169.353189 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -52.689 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: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -573.880363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.880363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.034617 (E_RNA) where: Base-Base interactions energy: -426.893 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.001 local terms energy: -147.140093 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -47.874 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: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -565.678926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.678926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.812372 (E_RNA) where: Base-Base interactions energy: -413.464 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.005 local terms energy: -152.343165 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -47.115 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: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -572.711312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.711312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.173105 (E_RNA) where: Base-Base interactions energy: -419.672 where: short stacking energy: -158.503 Base-Backbone interact. energy: -0.001 local terms energy: -153.499199 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -51.296 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: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -563.730654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.730654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.264478 (E_RNA) where: Base-Base interactions energy: -418.230 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.055 local terms energy: -145.979008 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -50.712 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: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -549.459575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.459575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.669344 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.355 local terms energy: -133.814158 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -49.521 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: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -605.623043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.623043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.742927 (E_RNA) where: Base-Base interactions energy: -443.585 where: short stacking energy: -169.701 Base-Backbone interact. energy: -0.001 local terms energy: -162.156774 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -51.474 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: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -605.974972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.974972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.098813 (E_RNA) where: Base-Base interactions energy: -442.635 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.001 local terms energy: -163.463408 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -50.517 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: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -603.118812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.118812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.334805 (E_RNA) where: Base-Base interactions energy: -438.361 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.003 local terms energy: -164.971100 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.174 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: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -594.191110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.191110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.491447 (E_RNA) where: Base-Base interactions energy: -428.472 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.003 local terms energy: -166.016072 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.230 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: 435 Temperature: 1.100000 Total energy: -577.604147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.604147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.285008 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.001 local terms energy: -149.199619 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -49.353 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: 435 Temperature: 1.150000 Total energy: -578.166211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.166211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.397716 (E_RNA) where: Base-Base interactions energy: -429.859 where: short stacking energy: -165.544 Base-Backbone interact. energy: -0.004 local terms energy: -148.535118 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -49.439 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: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -569.835659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.835659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.212197 (E_RNA) where: Base-Base interactions energy: -421.329 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.579 local terms energy: -148.303569 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -49.131 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: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -562.871222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.871222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.422119 (E_RNA) where: Base-Base interactions energy: -414.425 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.001 local terms energy: -148.996316 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -49.088 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: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -540.740285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.740285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.174208 (E_RNA) where: Base-Base interactions energy: -402.528 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.002 local terms energy: -138.644388 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -46.935 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: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -550.732533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.732533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.134624 (E_RNA) where: Base-Base interactions energy: -413.904 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.001 local terms energy: -138.914761 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -602.524633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.524633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.735278 (E_RNA) where: Base-Base interactions energy: -437.168 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.014 local terms energy: -165.552894 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -47.610 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: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -598.055045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.055045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.391292 (E_RNA) where: Base-Base interactions energy: -434.473 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.007 local terms energy: -163.910576 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.940 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: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -597.910107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.910107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.587337 (E_RNA) where: Base-Base interactions energy: -430.215 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.003 local terms energy: -168.369137 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -50.263 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: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -587.982950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.982950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.175066 (E_RNA) where: Base-Base interactions energy: -428.799 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.003 local terms energy: -159.373320 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -50.524 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -586.794480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.794480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.969763 (E_RNA) where: Base-Base interactions energy: -430.117 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.042 local terms energy: -157.318590 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -574.406629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.406629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.663442 (E_RNA) where: Base-Base interactions energy: -424.285 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.002 local terms energy: -150.376763 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -47.921 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: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -577.066436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.066436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.295214 (E_RNA) where: Base-Base interactions energy: -428.166 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.002 local terms energy: -149.126590 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -46.055 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: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -566.031489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.031489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.525722 (E_RNA) where: Base-Base interactions energy: -415.974 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.320 local terms energy: -150.275565 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -561.352995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.352995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.717450 (E_RNA) where: Base-Base interactions energy: -411.912 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.152 local terms energy: -149.653263 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -47.712 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: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -564.367605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.367605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.613126 (E_RNA) where: Base-Base interactions energy: -416.621 where: short stacking energy: -156.984 Base-Backbone interact. energy: -0.001 local terms energy: -147.990578 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -49.805 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: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -610.535482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.535482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.020071 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.001 local terms energy: -176.566762 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -50.974 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: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -608.074584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.074584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.650565 (E_RNA) where: Base-Base interactions energy: -442.304 where: short stacking energy: -174.633 Base-Backbone interact. energy: -0.001 local terms energy: -166.345704 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -48.831 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: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -591.446080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.446080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.796492 (E_RNA) where: Base-Base interactions energy: -436.287 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.000 local terms energy: -155.509224 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -48.395 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: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -595.991221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.991221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.190966 (E_RNA) where: Base-Base interactions energy: -441.179 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.002 local terms energy: -155.009969 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -48.494 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: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -596.354932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.354932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.845139 (E_RNA) where: Base-Base interactions energy: -433.568 where: short stacking energy: -173.058 Base-Backbone interact. energy: -0.009 local terms energy: -163.267881 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -51.383 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: 437 Temperature: 1.150000 Total energy: -575.566476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.566476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.025563 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.004 local terms energy: -155.596321 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -49.735 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: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -583.603505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.603505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.246114 (E_RNA) where: Base-Base interactions energy: -426.099 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.001 local terms energy: -158.146421 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -51.255 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: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -564.017778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.017778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.421194 (E_RNA) where: Base-Base interactions energy: -414.522 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.002 local terms energy: -149.896860 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -48.168 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: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -553.007536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.007536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.355311 (E_RNA) where: Base-Base interactions energy: -415.544 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.053 local terms energy: -137.853644 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -543.955712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.955712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.714401 (E_RNA) where: Base-Base interactions energy: -400.979 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.001 local terms energy: -143.735056 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -48.701 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: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -611.567119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.567119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.731951 (E_RNA) where: Base-Base interactions energy: -444.545 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.002 local terms energy: -167.184612 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -52.137 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: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -607.546887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.546887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.911225 (E_RNA) where: Base-Base interactions energy: -437.031 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.080 local terms energy: -170.800726 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -52.895 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: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -595.730248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.730248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.965375 (E_RNA) where: Base-Base interactions energy: -441.613 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.045 local terms energy: -154.307188 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -49.952 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: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -594.010531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.010531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.125338 (E_RNA) where: Base-Base interactions energy: -438.774 where: short stacking energy: -173.154 Base-Backbone interact. energy: -0.051 local terms energy: -155.300330 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -47.007 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: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -591.631779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.631779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.882985 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.002 local terms energy: -153.852818 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -48.286 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: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -577.945120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.196113 (E_RNA) where: Base-Base interactions energy: -431.905 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.004 local terms energy: -146.376135 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -571.820610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.820610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.893491 (E_RNA) where: Base-Base interactions energy: -424.906 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.002 local terms energy: -146.985909 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -47.306 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: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -567.718907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.718907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.970327 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.004 local terms energy: -139.265626 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -48.667 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: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -572.681593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.681593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.065904 (E_RNA) where: Base-Base interactions energy: -424.429 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.002 local terms energy: -148.634246 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -47.935 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: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -551.205112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.205112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.443648 (E_RNA) where: Base-Base interactions energy: -416.534 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.047 local terms energy: -134.861938 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -49.559 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: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -609.704118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.704118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.787503 (E_RNA) where: Base-Base interactions energy: -448.799 where: short stacking energy: -172.703 Base-Backbone interact. energy: -0.001 local terms energy: -160.987064 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.892 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: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -607.882723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.882723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.955177 (E_RNA) where: Base-Base interactions energy: -446.298 where: short stacking energy: -172.475 Base-Backbone interact. energy: -0.001 local terms energy: -161.656133 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -50.046 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: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -597.303086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.303086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.687674 (E_RNA) where: Base-Base interactions energy: -434.889 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.007 local terms energy: -162.960472 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -591.664903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.664903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.784304 (E_RNA) where: Base-Base interactions energy: -431.468 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.000 local terms energy: -160.316180 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -52.707 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: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -584.442497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.442497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.629488 (E_RNA) where: Base-Base interactions energy: -430.741 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.042 local terms energy: -153.858362 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -577.861914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.861914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.103559 (E_RNA) where: Base-Base interactions energy: -428.894 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.239 local terms energy: -148.970884 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -47.810 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: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -567.486725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.486725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.833906 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.575 local terms energy: -145.979917 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -10.536 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -568.402839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.402839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.569373 (E_RNA) where: Base-Base interactions energy: -431.301 where: short stacking energy: -171.067 Base-Backbone interact. energy: -0.000 local terms energy: -137.267516 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -49.366 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: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -553.500178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.500178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.933987 (E_RNA) where: Base-Base interactions energy: -403.221 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.065 local terms energy: -150.648095 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -49.936 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: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -542.646262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.646262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.865099 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.005 local terms energy: -128.014746 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -48.534 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: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -609.286825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.286825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.544998 (E_RNA) where: Base-Base interactions energy: -440.309 where: short stacking energy: -174.213 Base-Backbone interact. energy: -0.006 local terms energy: -169.229497 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -50.948 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: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -595.173330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.173330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.510725 (E_RNA) where: Base-Base interactions energy: -433.107 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.002 local terms energy: -162.401497 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -49.307 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: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -601.557100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.557100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.048643 (E_RNA) where: Base-Base interactions energy: -441.447 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.001 local terms energy: -160.600285 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -51.178 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: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -594.797403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.797403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.115637 (E_RNA) where: Base-Base interactions energy: -428.445 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.001 local terms energy: -166.669517 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -53.060 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: 440 Temperature: 1.100000 Total energy: -575.345420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.345420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.615286 (E_RNA) where: Base-Base interactions energy: -419.064 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.001 local terms energy: -156.550939 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -49.004 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: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -579.407641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.407641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.660558 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.004 local terms energy: -152.442951 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.267 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -574.162455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.162455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.831361 (E_RNA) where: Base-Base interactions energy: -421.218 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.002 local terms energy: -153.611747 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.635 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: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -557.382479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.382479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.748480 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.002 local terms energy: -142.187681 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -528.399034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.399034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.685262 (E_RNA) where: Base-Base interactions energy: -397.118 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.013 local terms energy: -131.554732 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -43.559 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: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -543.342881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.342881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.898458 (E_RNA) where: Base-Base interactions energy: -405.549 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.004 local terms energy: -138.346144 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -48.829 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: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -612.128215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.128215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.307115 (E_RNA) where: Base-Base interactions energy: -443.563 where: short stacking energy: -171.006 Base-Backbone interact. energy: -0.157 local terms energy: -168.587988 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -53.322 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: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -615.713163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.713163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.888807 (E_RNA) where: Base-Base interactions energy: -452.165 where: short stacking energy: -176.711 Base-Backbone interact. energy: -0.002 local terms energy: -163.722235 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -50.793 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: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -594.327389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.327389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.500275 (E_RNA) where: Base-Base interactions energy: -432.852 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.001 local terms energy: -161.647233 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -52.836 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: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -592.411616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.411616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.632132 (E_RNA) where: Base-Base interactions energy: -430.821 where: short stacking energy: -172.969 Base-Backbone interact. energy: -0.001 local terms energy: -161.809730 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -50.703 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: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -589.024061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.024061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.154370 (E_RNA) where: Base-Base interactions energy: -439.976 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.008 local terms energy: -149.170411 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -49.724 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: 441 Temperature: 1.150000 Total energy: -582.351274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.351274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.757034 (E_RNA) where: Base-Base interactions energy: -426.546 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.000 local terms energy: -156.210386 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -51.554 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: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -561.372642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.372642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.523188 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.159 local terms energy: -142.735150 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -562.266658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.266658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.638180 (E_RNA) where: Base-Base interactions energy: -417.967 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.005 local terms energy: -144.666653 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -44.660 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: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -559.079149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.079149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.577433 (E_RNA) where: Base-Base interactions energy: -413.067 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.003 local terms energy: -146.506995 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -49.464 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: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -541.692624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.692624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.973324 (E_RNA) where: Base-Base interactions energy: -404.842 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.004 local terms energy: -138.127580 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 1.281 (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: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -616.214877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.214877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.291285 (E_RNA) where: Base-Base interactions energy: -446.849 where: short stacking energy: -172.647 Base-Backbone interact. energy: -0.001 local terms energy: -169.441648 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -50.969 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: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -609.100912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.100912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.405515 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.043 local terms energy: -173.477966 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -52.843 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -590.579689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.579689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.796090 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.001 local terms energy: -156.243842 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -589.416716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.416716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.750197 (E_RNA) where: Base-Base interactions energy: -431.031 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.003 local terms energy: -158.715649 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -51.538 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: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -597.338290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.338290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.506248 (E_RNA) where: Base-Base interactions energy: -443.087 where: short stacking energy: -173.899 Base-Backbone interact. energy: -0.179 local terms energy: -154.239723 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -50.647 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: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -571.415537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.415537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.731946 (E_RNA) where: Base-Base interactions energy: -421.473 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.000 local terms energy: -150.258241 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -47.824 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: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -555.640389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.640389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.157325 (E_RNA) where: Base-Base interactions energy: -412.267 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.026 local terms energy: -143.864256 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -47.043 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: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -549.631323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.631323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.228000 (E_RNA) where: Base-Base interactions energy: -408.358 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.002 local terms energy: -141.867953 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -46.565 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: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -571.405089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.405089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.648917 (E_RNA) where: Base-Base interactions energy: -411.490 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.001 local terms energy: -160.157526 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.314 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: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -540.586654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.586654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.829587 (E_RNA) where: Base-Base interactions energy: -404.636 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.015 local terms energy: -137.178185 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -49.086 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: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -615.070796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.070796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.509408 (E_RNA) where: Base-Base interactions energy: -435.663 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.163 local terms energy: -179.683277 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -49.603 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: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -604.899118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.899118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.341939 (E_RNA) where: Base-Base interactions energy: -433.827 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.304 local terms energy: -171.211243 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -51.408 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: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -590.548791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.548791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.715894 (E_RNA) where: Base-Base interactions energy: -428.008 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.002 local terms energy: -162.706369 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -48.035 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: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -595.214350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.214350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.368630 (E_RNA) where: Base-Base interactions energy: -428.906 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.008 local terms energy: -166.455218 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -48.926 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: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -584.056952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.056952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.192761 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.003 local terms energy: -153.276136 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -48.804 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: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -581.168428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.168428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.293918 (E_RNA) where: Base-Base interactions energy: -428.300 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.005 local terms energy: -152.988833 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -50.448 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: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -569.477631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.477631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.194784 (E_RNA) where: Base-Base interactions energy: -411.456 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.789 local terms energy: -157.949792 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.593 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: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -566.683540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.683540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.545401 (E_RNA) where: Base-Base interactions energy: -419.726 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.008 local terms energy: -147.811928 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -49.717 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: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -535.661558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.661558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.149266 (E_RNA) where: Base-Base interactions energy: -404.714 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.002 local terms energy: -131.433843 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -47.470 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: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -552.189287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.189287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.818786 (E_RNA) where: Base-Base interactions energy: -401.774 where: short stacking energy: -157.296 Base-Backbone interact. energy: -0.001 local terms energy: -151.043061 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.446 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: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -618.166438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.166438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.396216 (E_RNA) where: Base-Base interactions energy: -450.210 where: short stacking energy: -175.408 Base-Backbone interact. energy: -0.001 local terms energy: -168.185672 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -51.088 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: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -616.944731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.944731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.101249 (E_RNA) where: Base-Base interactions energy: -446.344 where: short stacking energy: -175.347 Base-Backbone interact. energy: -0.046 local terms energy: -170.711550 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -52.957 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: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -602.895794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.895794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.194442 (E_RNA) where: Base-Base interactions energy: -439.164 where: short stacking energy: -171.757 Base-Backbone interact. energy: -0.009 local terms energy: -164.021117 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -46.386 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: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -587.626671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.626671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.057324 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.043 local terms energy: -152.335891 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -50.841 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: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -583.916545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.916545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.736669 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.292 local terms energy: -152.358244 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -50.015 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: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -572.654899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.654899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.981791 (E_RNA) where: Base-Base interactions energy: -425.376 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.001 local terms energy: -147.605064 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -47.195 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: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -573.578140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.578140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.959740 (E_RNA) where: Base-Base interactions energy: -421.623 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.001 local terms energy: -152.336141 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -49.601 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: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -565.489728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.489728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.612586 (E_RNA) where: Base-Base interactions energy: -418.112 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.001 local terms energy: -147.499621 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -50.526 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: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -541.697883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.697883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.909019 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -150.535 Base-Backbone interact. energy: -0.071 local terms energy: -144.167056 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -47.651 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: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -545.417560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.417560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.705304 (E_RNA) where: Base-Base interactions energy: -398.773 where: short stacking energy: -145.133 Base-Backbone interact. energy: -0.026 local terms energy: -146.906397 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -48.990 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: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -616.612171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.612171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.798834 (E_RNA) where: Base-Base interactions energy: -450.897 where: short stacking energy: -177.970 Base-Backbone interact. energy: -0.001 local terms energy: -165.901289 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -52.356 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: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -596.436742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.436742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.879154 (E_RNA) where: Base-Base interactions energy: -436.219 where: short stacking energy: -174.362 Base-Backbone interact. energy: -0.211 local terms energy: -160.448901 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.464 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: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -606.740715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.740715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.804745 (E_RNA) where: Base-Base interactions energy: -448.672 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.001 local terms energy: -158.131941 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -51.060 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: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -596.684329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.684329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.010886 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -174.366 Base-Backbone interact. energy: -0.001 local terms energy: -157.157748 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -48.315 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: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -585.493590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.493590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.092036 (E_RNA) where: Base-Base interactions energy: -427.834 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.220 local terms energy: -158.037896 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -52.169 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: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -570.727544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.727544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.999724 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.002 local terms energy: -147.216940 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -49.483 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: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -560.179382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.179382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.432445 (E_RNA) where: Base-Base interactions energy: -414.417 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.003 local terms energy: -146.012461 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -48.264 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: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -556.394347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.394347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.668358 (E_RNA) where: Base-Base interactions energy: -412.914 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.041 local terms energy: -143.713416 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -45.183 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: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -559.101166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.101166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.411230 (E_RNA) where: Base-Base interactions energy: -412.786 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.001 local terms energy: -146.624159 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -50.162 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: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -550.619215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.619215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.080363 (E_RNA) where: Base-Base interactions energy: -415.963 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.002 local terms energy: -135.115644 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -48.051 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: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -616.572682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.572682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.719548 (E_RNA) where: Base-Base interactions energy: -450.351 where: short stacking energy: -174.785 Base-Backbone interact. energy: -0.001 local terms energy: -166.367027 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -48.845 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: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -605.652932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.652932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.902721 (E_RNA) where: Base-Base interactions energy: -443.974 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.003 local terms energy: -161.926003 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -47.572 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: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -599.211896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.211896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.369177 (E_RNA) where: Base-Base interactions energy: -445.228 where: short stacking energy: -175.296 Base-Backbone interact. energy: -0.001 local terms energy: -154.140410 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -50.138 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: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -592.473510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.473510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.029005 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.001 local terms energy: -166.890909 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -51.244 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: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -583.533112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.533112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.049720 (E_RNA) where: Base-Base interactions energy: -433.743 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.003 local terms energy: -150.304446 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -50.474 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: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -578.492007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.492007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.557173 (E_RNA) where: Base-Base interactions energy: -430.458 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.001 local terms energy: -150.568782 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.470 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -575.033787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.033787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.362028 (E_RNA) where: Base-Base interactions energy: -420.530 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.003 local terms energy: -154.828943 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.333 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: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -555.372720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.372720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.659744 (E_RNA) where: Base-Base interactions energy: -412.287 where: short stacking energy: -155.910 Base-Backbone interact. energy: -0.004 local terms energy: -143.368430 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -47.922 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: 446 Temperature: 1.300000 Total energy: -567.096591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.096591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.703008 (E_RNA) where: Base-Base interactions energy: -419.202 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.001 local terms energy: -148.500130 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -48.810 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: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -527.845735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.845735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.683490 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.002 local terms energy: -120.348483 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -48.370 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: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -612.890876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.890876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.208367 (E_RNA) where: Base-Base interactions energy: -441.050 where: short stacking energy: -171.175 Base-Backbone interact. energy: -0.575 local terms energy: -171.582964 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -52.419 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: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -602.808034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.808034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.968326 (E_RNA) where: Base-Base interactions energy: -436.629 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.001 local terms energy: -166.338639 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -50.105 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: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -604.249685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.249685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.286570 (E_RNA) where: Base-Base interactions energy: -438.323 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.001 local terms energy: -165.962330 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -52.202 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: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -594.377380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.377380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.495655 (E_RNA) where: Base-Base interactions energy: -436.953 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.002 local terms energy: -157.540848 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.766 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: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -588.584573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.584573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.816775 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.000 local terms energy: -161.326002 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -50.465 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: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -587.462954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.462954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.699759 (E_RNA) where: Base-Base interactions energy: -439.295 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.000 local terms energy: -148.433703 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -573.654280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.654280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.817368 (E_RNA) where: Base-Base interactions energy: -425.255 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.005 local terms energy: -148.556940 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -49.841 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: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -560.634916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.634916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.611803 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.002 local terms energy: -144.408659 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -50.643 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: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -547.044805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.044805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.377348 (E_RNA) where: Base-Base interactions energy: -405.465 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.001 local terms energy: -141.910966 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -47.761 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: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -532.262116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.262116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.399004 (E_RNA) where: Base-Base interactions energy: -401.049 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.001 local terms energy: -132.348590 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 1.137 (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: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -607.086913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.086913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.286878 (E_RNA) where: Base-Base interactions energy: -443.035 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.001 local terms energy: -164.250583 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -51.454 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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -606.088529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.088529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.341285 (E_RNA) where: Base-Base interactions energy: -440.473 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.001 local terms energy: -165.867766 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -49.103 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: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -611.688088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.688088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.722732 (E_RNA) where: Base-Base interactions energy: -446.161 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.004 local terms energy: -165.557573 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -52.488 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: 448 Temperature: 1.050000 Total energy: -593.496546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.496546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.669515 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.001 local terms energy: -160.346433 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -51.977 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: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -582.123765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.123765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.451306 (E_RNA) where: Base-Base interactions energy: -432.487 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.002 local terms energy: -149.962404 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -49.118 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: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -585.028906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.028906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.270128 (E_RNA) where: Base-Base interactions energy: -427.702 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.001 local terms energy: -157.567466 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -50.156 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: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -574.089158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.089158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.321294 (E_RNA) where: Base-Base interactions energy: -431.484 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.084 local terms energy: -142.753674 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -48.049 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: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -557.097132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.097132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.534980 (E_RNA) where: Base-Base interactions energy: -408.211 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.217 local terms energy: -149.106203 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -47.603 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: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -544.033793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.033793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.237650 (E_RNA) where: Base-Base interactions energy: -404.799 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.002 local terms energy: -139.436796 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -47.703 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: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -528.441726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.441726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.312994 (E_RNA) where: Base-Base interactions energy: -393.861 where: short stacking energy: -146.830 Base-Backbone interact. energy: 1.105 local terms energy: -136.557225 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -46.501 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: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -606.840030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.840030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.953083 (E_RNA) where: Base-Base interactions energy: -445.384 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.000 local terms energy: -161.568622 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -52.042 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: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -609.104232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.104232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.233607 (E_RNA) where: Base-Base interactions energy: -448.038 where: short stacking energy: -173.406 Base-Backbone interact. energy: -0.000 local terms energy: -161.195564 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.588 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: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -596.117994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.117994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.174371 (E_RNA) where: Base-Base interactions energy: -440.175 where: short stacking energy: -172.297 Base-Backbone interact. energy: -0.056 local terms energy: -155.942906 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -52.603 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: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -587.042822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.042822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.180126 (E_RNA) where: Base-Base interactions energy: -424.866 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.001 local terms energy: -162.312653 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -49.917 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: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -579.719591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.719591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.117561 (E_RNA) where: Base-Base interactions energy: -430.708 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.000 local terms energy: -149.409508 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -46.654 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: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -572.625120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.625120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.646154 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.002 local terms energy: -143.041423 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -46.938 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: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -574.412560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.412560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.604364 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.010 local terms energy: -152.135046 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -49.922 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: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -565.642307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.642307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.190644 (E_RNA) where: Base-Base interactions energy: -418.127 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.311 local terms energy: -147.753158 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -47.012 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: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -531.581436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.581436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.002516 (E_RNA) where: Base-Base interactions energy: -399.936 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.021 local terms energy: -132.044925 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -47.989 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: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -510.741365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.741365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.350505 (E_RNA) where: Base-Base interactions energy: -381.579 where: short stacking energy: -135.770 Base-Backbone interact. energy: -0.007 local terms energy: -129.763945 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -44.815 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: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -615.889329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.889329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.027485 (E_RNA) where: Base-Base interactions energy: -448.469 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.001 local terms energy: -167.558272 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -51.873 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: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -604.543595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.543595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.675096 (E_RNA) where: Base-Base interactions energy: -440.284 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.001 local terms energy: -164.390216 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -49.547 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: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -592.522000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.522000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.747591 (E_RNA) where: Base-Base interactions energy: -432.224 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.002 local terms energy: -160.521703 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -48.738 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: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -584.030094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.030094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.267470 (E_RNA) where: Base-Base interactions energy: -431.103 where: short stacking energy: -168.756 Base-Backbone interact. energy: 0.261 local terms energy: -153.424807 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -49.850 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: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -577.113357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.113357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.246674 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -168.922 Base-Backbone interact. energy: 0.385 local terms energy: -142.662173 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -50.401 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: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -579.391750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.391750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.709233 (E_RNA) where: Base-Base interactions energy: -434.765 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.015 local terms energy: -144.928966 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -48.177 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: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -566.238738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.238738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124351 (E_RNA) where: Base-Base interactions energy: -420.111 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.001 local terms energy: -147.012611 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -50.209 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: 450 Temperature: 1.250000 Total energy: -552.434783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.434783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.998186 (E_RNA) where: Base-Base interactions energy: -418.607 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.002 local terms energy: -134.388945 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -48.702 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: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -549.268885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.268885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.826146 (E_RNA) where: Base-Base interactions energy: -409.076 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.244 local terms energy: -140.680041 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -526.717717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.717717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.578364 (E_RNA) where: Base-Base interactions energy: -400.358 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.127 local terms energy: -127.093468 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -45.464 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: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -607.981702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.981702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.181063 (E_RNA) where: Base-Base interactions energy: -445.554 where: short stacking energy: -172.201 Base-Backbone interact. energy: -0.041 local terms energy: -162.586036 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -50.936 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: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -595.852690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.852690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.167765 (E_RNA) where: Base-Base interactions energy: -438.980 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.578 local terms energy: -156.609925 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -49.309 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: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -598.162032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.162032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.590380 (E_RNA) where: Base-Base interactions energy: -437.908 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.004 local terms energy: -160.677765 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -50.931 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: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -587.713057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.713057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.082549 (E_RNA) where: Base-Base interactions energy: -427.285 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.007 local terms energy: -160.790454 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -49.442 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: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -587.620797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.620797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.690044 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.001 local terms energy: -151.165655 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -51.025 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: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -576.428163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.428163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.578084 (E_RNA) where: Base-Base interactions energy: -431.215 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.162 local terms energy: -145.201689 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -49.114 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: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -568.070897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.070897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.628521 (E_RNA) where: Base-Base interactions energy: -414.051 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.001 local terms energy: -154.576010 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -50.045 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: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -546.854511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.854511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.049647 (E_RNA) where: Base-Base interactions energy: -409.188 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.005 local terms energy: -137.856515 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -48.425 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: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -554.890518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.890518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.419090 (E_RNA) where: Base-Base interactions energy: -410.130 where: short stacking energy: -154.256 Base-Backbone interact. energy: -0.042 local terms energy: -145.247104 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -48.992 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: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -515.431658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.431658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.827621 (E_RNA) where: Base-Base interactions energy: -394.007 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.547 local terms energy: -121.273915 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -39.256 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: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -607.311548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.311548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.694740 (E_RNA) where: Base-Base interactions energy: -446.340 where: short stacking energy: -173.799 Base-Backbone interact. energy: -0.000 local terms energy: -161.353946 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -50.938 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: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -606.257741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.257741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.413511 (E_RNA) where: Base-Base interactions energy: -435.946 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.001 local terms energy: -170.467403 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -51.166 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: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -615.223537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.223537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.365233 (E_RNA) where: Base-Base interactions energy: -444.259 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.001 local terms energy: -171.105772 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -51.156 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: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -588.577024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.577024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.910690 (E_RNA) where: Base-Base interactions energy: -427.504 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.001 local terms energy: -161.405619 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -48.677 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: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -574.801104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.801104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.211552 (E_RNA) where: Base-Base interactions energy: -420.940 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.000 local terms energy: -154.271013 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -51.527 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: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -576.043934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.043934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.304672 (E_RNA) where: Base-Base interactions energy: -421.251 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.008 local terms energy: -155.045747 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -51.115 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: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -561.414129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.414129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.648298 (E_RNA) where: Base-Base interactions energy: -420.967 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.001 local terms energy: -140.680234 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -47.032 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -539.796978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.796978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.539441 (E_RNA) where: Base-Base interactions energy: -402.098 where: short stacking energy: -149.919 Base-Backbone interact. energy: -0.216 local terms energy: -138.225448 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -46.147 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: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -565.702904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.702904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.145161 (E_RNA) where: Base-Base interactions energy: -408.260 where: short stacking energy: -150.388 Base-Backbone interact. energy: -0.000 local terms energy: -157.884668 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -49.081 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: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -511.988619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.988619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.461638 (E_RNA) where: Base-Base interactions energy: -379.147 where: short stacking energy: -141.153 Base-Backbone interact. energy: -0.176 local terms energy: -134.138110 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 1.473 (S_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: -610.838716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.838716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.967559 (E_RNA) where: Base-Base interactions energy: -446.453 where: short stacking energy: -175.256 Base-Backbone interact. energy: -0.001 local terms energy: -164.514234 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -50.711 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: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -613.825612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.825612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.050991 (E_RNA) where: Base-Base interactions energy: -438.962 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.001 local terms energy: -175.087692 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -53.162 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: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -604.827435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.827435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.007321 (E_RNA) where: Base-Base interactions energy: -438.066 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.250 local terms energy: -166.690682 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -52.191 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: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -592.359145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.359145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.623213 (E_RNA) where: Base-Base interactions energy: -439.693 where: short stacking energy: -172.435 Base-Backbone interact. energy: -0.001 local terms energy: -152.929422 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -50.468 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: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -579.346691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.346691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.464255 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.002 local terms energy: -146.954633 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.386 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: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -577.465248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.465248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.752044 (E_RNA) where: Base-Base interactions energy: -426.549 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.001 local terms energy: -151.202599 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -51.525 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: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -566.235959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.235959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.455944 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.005 local terms energy: -141.366595 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -46.514 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: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -558.048417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.048417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.255729 (E_RNA) where: Base-Base interactions energy: -421.851 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.001 local terms energy: -136.403691 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -44.918 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: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -546.832266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.832266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.290961 (E_RNA) where: Base-Base interactions energy: -404.874 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.460 local terms energy: -141.956542 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -45.056 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: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -537.480411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.480411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.717233 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -152.460 Base-Backbone interact. energy: -0.002 local terms energy: -129.750344 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -49.507 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: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -610.968851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.968851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.316198 (E_RNA) where: Base-Base interactions energy: -443.014 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.021 local terms energy: -168.281134 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -51.573 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: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -599.553664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.553664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.685705 (E_RNA) where: Base-Base interactions energy: -447.695 where: short stacking energy: -174.240 Base-Backbone interact. energy: -0.001 local terms energy: -151.990645 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -50.284 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: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -598.469059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.469059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.944526 (E_RNA) where: Base-Base interactions energy: -438.350 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.001 local terms energy: -160.593549 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.823 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: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -589.942162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.942162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.181879 (E_RNA) where: Base-Base interactions energy: -435.559 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.001 local terms energy: -154.621933 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -48.509 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: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -583.408857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.408857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.582419 (E_RNA) where: Base-Base interactions energy: -423.238 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.005 local terms energy: -160.836920 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -567.274076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.274076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.419251 (E_RNA) where: Base-Base interactions energy: -419.789 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.030 local terms energy: -147.600294 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -49.337 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: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -557.291768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.291768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.756455 (E_RNA) where: Base-Base interactions energy: -414.708 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.002 local terms energy: -143.046242 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -47.149 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: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -563.667863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.667863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.928991 (E_RNA) where: Base-Base interactions energy: -426.600 where: short stacking energy: -160.716 Base-Backbone interact. energy: 0.037 local terms energy: -137.366483 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -48.487 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: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -548.990668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.990668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.474655 (E_RNA) where: Base-Base interactions energy: -397.963 where: short stacking energy: -150.483 Base-Backbone interact. energy: -0.000 local terms energy: -151.510834 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -47.827 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: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -526.882871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.882871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.130751 (E_RNA) where: Base-Base interactions energy: -392.152 where: short stacking energy: -146.480 Base-Backbone interact. energy: -0.054 local terms energy: -134.924836 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -47.517 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: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -608.391872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.391872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.761975 (E_RNA) where: Base-Base interactions energy: -445.816 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.001 local terms energy: -162.945221 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -50.216 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: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -597.717207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.717207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.872355 (E_RNA) where: Base-Base interactions energy: -446.967 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.001 local terms energy: -150.904815 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.134 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: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -588.661921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.661921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.872939 (E_RNA) where: Base-Base interactions energy: -432.799 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.008 local terms energy: -156.065934 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -48.072 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: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -593.535281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.535281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.771895 (E_RNA) where: Base-Base interactions energy: -438.657 where: short stacking energy: -171.238 Base-Backbone interact. energy: 1.635 local terms energy: -156.749638 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -47.244 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: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -587.588079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.588079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.960225 (E_RNA) where: Base-Base interactions energy: -430.808 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.575 local terms energy: -156.577196 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -48.018 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: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -568.140141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.374675 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.002 local terms energy: -142.257578 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -47.559 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: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -569.468443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.468443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.662833 (E_RNA) where: Base-Base interactions energy: -425.823 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.021 local terms energy: -143.818503 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -47.952 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: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -558.371702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.371702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.929615 (E_RNA) where: Base-Base interactions energy: -417.379 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.004 local terms energy: -141.545918 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -44.976 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: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -554.957055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.957055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.241771 (E_RNA) where: Base-Base interactions energy: -411.739 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.003 local terms energy: -143.499322 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -45.934 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: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -516.199058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.199058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.244718 (E_RNA) where: Base-Base interactions energy: -378.608 where: short stacking energy: -149.803 Base-Backbone interact. energy: -0.577 local terms energy: -139.059079 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 2.046 (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: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -600.381619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.381619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.522567 (E_RNA) where: Base-Base interactions energy: -436.088 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.001 local terms energy: -164.434185 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -49.091 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: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -605.412897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.412897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.575181 (E_RNA) where: Base-Base interactions energy: -441.345 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.001 local terms energy: -164.229428 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -50.730 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: 456 Temperature: 1.000000 Total energy: -594.038545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.038545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.292783 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.004 local terms energy: -163.691232 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -49.798 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: 456 Temperature: 1.050000 Total energy: -595.588510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.588510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.921991 (E_RNA) where: Base-Base interactions energy: -436.052 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.016 local terms energy: -159.854139 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -50.214 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: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -572.728086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.728086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.988383 (E_RNA) where: Base-Base interactions energy: -417.957 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.002 local terms energy: -155.029194 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.789 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: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -572.628206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.628206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.865528 (E_RNA) where: Base-Base interactions energy: -423.879 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.001 local terms energy: -148.985314 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -49.375 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: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -565.840683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.840683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.959347 (E_RNA) where: Base-Base interactions energy: -411.175 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.003 local terms energy: -154.780992 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -47.490 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: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -565.180420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.180420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.522907 (E_RNA) where: Base-Base interactions energy: -410.517 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.007 local terms energy: -154.999353 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -49.055 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: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -527.932301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.932301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.709834 (E_RNA) where: Base-Base interactions energy: -401.918 where: short stacking energy: -150.255 Base-Backbone interact. energy: -0.001 local terms energy: -126.790612 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -44.094 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: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -550.365094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.365094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.810484 (E_RNA) where: Base-Base interactions energy: -411.343 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.043 local terms energy: -139.424314 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -46.323 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: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -602.749461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.749461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.469181 (E_RNA) where: Base-Base interactions energy: -440.122 where: short stacking energy: -171.097 Base-Backbone interact. energy: -0.003 local terms energy: -163.343779 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -50.733 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: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -610.421211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.421211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.700409 (E_RNA) where: Base-Base interactions energy: -448.366 where: short stacking energy: -174.672 Base-Backbone interact. energy: -0.001 local terms energy: -162.332999 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -52.331 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: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -598.385809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.385809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.606662 (E_RNA) where: Base-Base interactions energy: -431.746 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.002 local terms energy: -166.859198 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -50.874 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: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -595.373939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.373939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.615059 (E_RNA) where: Base-Base interactions energy: -441.902 where: short stacking energy: -174.918 Base-Backbone interact. energy: 0.028 local terms energy: -153.741341 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -49.430 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: 457 Temperature: 1.100000 Total energy: -590.519234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.519234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702344 (E_RNA) where: Base-Base interactions energy: -438.071 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.001 local terms energy: -153.104678 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -559.715795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.715795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.896616 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.023 local terms energy: -137.185345 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -47.094 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: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -566.819816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.819816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.131367 (E_RNA) where: Base-Base interactions energy: -418.521 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.244 local terms energy: -148.366171 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -49.965 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: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -570.353401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.353401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.519963 (E_RNA) where: Base-Base interactions energy: -428.318 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.447 local terms energy: -142.231926 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -526.486544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.486544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.781450 (E_RNA) where: Base-Base interactions energy: -403.705 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.007 local terms energy: -123.069558 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -47.399 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: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -539.506360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.506360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.272454 (E_RNA) where: Base-Base interactions energy: -410.538 where: short stacking energy: -151.969 Base-Backbone interact. energy: -0.177 local terms energy: -129.557460 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -45.795 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: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -612.282708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.282708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.307729 (E_RNA) where: Base-Base interactions energy: -437.865 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.000 local terms energy: -174.442046 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -50.603 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: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -596.506463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.506463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.621177 (E_RNA) where: Base-Base interactions energy: -432.780 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.168 local terms energy: -163.672700 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -51.515 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: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -602.441632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.441632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.505551 (E_RNA) where: Base-Base interactions energy: -446.556 where: short stacking energy: -172.626 Base-Backbone interact. energy: -0.001 local terms energy: -155.948502 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.146 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: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -604.898785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.898785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.257418 (E_RNA) where: Base-Base interactions energy: -438.195 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.001 local terms energy: -167.061862 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -51.891 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: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -580.016213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.016213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.317753 (E_RNA) where: Base-Base interactions energy: -428.405 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.167 local terms energy: -152.543708 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -577.704382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.704382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.008301 (E_RNA) where: Base-Base interactions energy: -437.421 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.001 local terms energy: -140.586448 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -47.846 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: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -577.553235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.553235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.022145 (E_RNA) where: Base-Base interactions energy: -426.923 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.042 local terms energy: -151.057057 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -50.790 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: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -557.485740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.485740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.790875 (E_RNA) where: Base-Base interactions energy: -412.613 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.003 local terms energy: -145.175306 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -48.031 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: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -556.754290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.754290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.565420 (E_RNA) where: Base-Base interactions energy: -416.418 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.001 local terms energy: -141.146851 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -532.821874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.821874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.977753 (E_RNA) where: Base-Base interactions energy: -394.148 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.028 local terms energy: -139.801520 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -42.980 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: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -611.892212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.892212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.972585 (E_RNA) where: Base-Base interactions energy: -447.518 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.050 local terms energy: -164.404673 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -51.746 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: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -604.050969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.050969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.321778 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.320 local terms energy: -165.372996 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -51.184 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: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -590.682352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.682352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.136643 (E_RNA) where: Base-Base interactions energy: -428.636 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.001 local terms energy: -162.499324 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -50.671 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: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -583.889741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.889741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.206438 (E_RNA) where: Base-Base interactions energy: -438.196 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.003 local terms energy: -146.220298 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -578.976351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.976351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265480 (E_RNA) where: Base-Base interactions energy: -434.315 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.001 local terms energy: -144.948833 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -46.514 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: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -584.932376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.932376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.101269 (E_RNA) where: Base-Base interactions energy: -435.451 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.122 local terms energy: -149.527898 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -47.881 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: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -576.793710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.793710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.119688 (E_RNA) where: Base-Base interactions energy: -421.690 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.003 local terms energy: -155.426611 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -51.098 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: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -565.128192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.128192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.575756 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.067 local terms energy: -143.404251 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -48.939 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: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -560.044764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.044764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.418001 (E_RNA) where: Base-Base interactions energy: -419.169 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.123 local terms energy: -141.125783 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -46.474 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: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -530.808922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.808922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.170807 (E_RNA) where: Base-Base interactions energy: -402.555 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.007 local terms energy: -128.609075 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -46.952 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: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -613.726939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.726939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.904757 (E_RNA) where: Base-Base interactions energy: -445.520 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.001 local terms energy: -168.383756 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -50.744 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: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -610.923264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.923264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.991802 (E_RNA) where: Base-Base interactions energy: -445.895 where: short stacking energy: -172.695 Base-Backbone interact. energy: -0.123 local terms energy: -164.973383 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -50.147 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: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -592.842844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.842844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.060713 (E_RNA) where: Base-Base interactions energy: -434.860 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.017 local terms energy: -158.184508 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.289 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: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -590.650033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.650033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.828180 (E_RNA) where: Base-Base interactions energy: -428.858 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.029 local terms energy: -161.941404 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.703 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: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -582.210273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.210273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.396118 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.001 local terms energy: -150.253995 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -48.963 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: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -576.222905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.222905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.375790 (E_RNA) where: Base-Base interactions energy: -430.946 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.007 local terms energy: -145.422724 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -49.811 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: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -566.384485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.384485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.576073 (E_RNA) where: Base-Base interactions energy: -415.681 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.004 local terms energy: -150.891186 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -47.567 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: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -559.052822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.052822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.888485 (E_RNA) where: Base-Base interactions energy: -410.533 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.043 local terms energy: -149.312730 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -527.026656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.026656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.677569 (E_RNA) where: Base-Base interactions energy: -391.792 where: short stacking energy: -145.813 Base-Backbone interact. energy: -0.012 local terms energy: -135.873297 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -43.240 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: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -535.817944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.817944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.029399 (E_RNA) where: Base-Base interactions energy: -406.018 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.311 local terms energy: -129.701088 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -48.255 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: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -611.669320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.669320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.985847 (E_RNA) where: Base-Base interactions energy: -445.909 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.001 local terms energy: -166.075589 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -53.153 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: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -602.051622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.051622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.178153 (E_RNA) where: Base-Base interactions energy: -438.136 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.001 local terms energy: -164.040850 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.656 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: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -591.840714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.840714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.975976 (E_RNA) where: Base-Base interactions energy: -427.801 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.004 local terms energy: -164.171123 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -47.666 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: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -593.975088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.975088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.134054 (E_RNA) where: Base-Base interactions energy: -441.044 where: short stacking energy: -174.919 Base-Backbone interact. energy: -0.001 local terms energy: -153.088466 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -50.104 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: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -586.010104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.010104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.322495 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.000 local terms energy: -156.880968 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -580.366685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.366685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.509991 (E_RNA) where: Base-Base interactions energy: -425.047 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.041 local terms energy: -155.421837 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -48.189 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: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -580.339773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.339773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.931685 (E_RNA) where: Base-Base interactions energy: -425.887 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.007 local terms energy: -155.037216 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.932 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: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -570.980603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.630382 (E_RNA) where: Base-Base interactions energy: -433.372 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.007 local terms energy: -138.251483 where: bonds (distance) C4'-P energy: -9.518 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.797 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: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -530.526940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.526940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.758329 (E_RNA) where: Base-Base interactions energy: -391.498 where: short stacking energy: -154.293 Base-Backbone interact. energy: -0.296 local terms energy: -139.965137 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -46.707 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: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -535.842503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.842503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.465090 (E_RNA) where: Base-Base interactions energy: -399.651 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.001 local terms energy: -136.812532 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -48.077 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: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -609.734634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.734634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.863780 (E_RNA) where: Base-Base interactions energy: -440.628 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.000 local terms energy: -169.235511 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -50.938 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: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -605.293201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.293201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.321826 (E_RNA) where: Base-Base interactions energy: -440.693 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.005 local terms energy: -164.624184 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.774 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: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -605.734397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.734397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.925737 (E_RNA) where: Base-Base interactions energy: -432.787 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.000 local terms energy: -173.138498 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -53.424 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: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -596.593247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.593247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.732441 (E_RNA) where: Base-Base interactions energy: -439.615 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.011 local terms energy: -157.106070 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -48.977 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: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -582.761351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.761351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.003790 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.001 local terms energy: -148.071759 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -47.905 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: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -582.959807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.959807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.304999 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.002 local terms energy: -142.802141 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -51.728 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: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -565.566833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.566833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.884319 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.511 local terms energy: -148.460197 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -47.095 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: 462 Temperature: 1.250000 Total energy: -571.354923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.354923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.500893 (E_RNA) where: Base-Base interactions energy: -434.622 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.005 local terms energy: -136.874208 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -47.095 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: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -552.952019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.952019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215833 (E_RNA) where: Base-Base interactions energy: -424.650 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.003 local terms energy: -128.563120 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -48.669 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: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -535.831550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.831550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.150906 (E_RNA) where: Base-Base interactions energy: -410.493 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.008 local terms energy: -125.649498 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -46.613 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: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -620.735783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.735783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.928448 (E_RNA) where: Base-Base interactions energy: -448.711 where: short stacking energy: -174.913 Base-Backbone interact. energy: -0.000 local terms energy: -172.217041 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -51.785 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: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -598.377341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.377341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.578485 (E_RNA) where: Base-Base interactions energy: -440.468 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.000 local terms energy: -158.110246 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -51.610 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: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -597.915816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.915816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.000541 (E_RNA) where: Base-Base interactions energy: -442.190 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.000 local terms energy: -155.809882 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.466 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: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -592.841487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.841487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.106581 (E_RNA) where: Base-Base interactions energy: -435.379 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.001 local terms energy: -157.726602 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.152 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: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -585.233179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.233179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.439139 (E_RNA) where: Base-Base interactions energy: -433.891 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.243 local terms energy: -151.305500 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -48.947 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: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -582.039828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.039828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.166516 (E_RNA) where: Base-Base interactions energy: -441.895 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.001 local terms energy: -140.270047 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -50.009 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: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -559.180810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.180810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.303816 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -155.573 Base-Backbone interact. energy: -0.318 local terms energy: -144.041683 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -50.257 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: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -562.164318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.164318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.246817 (E_RNA) where: Base-Base interactions energy: -425.693 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.002 local terms energy: -136.552370 where: bonds (distance) C4'-P energy: -8.923 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -47.662 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: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -557.514670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.514670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.919540 (E_RNA) where: Base-Base interactions energy: -416.534 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.051 local terms energy: -141.334721 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -47.769 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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -536.496775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.496775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.022808 (E_RNA) where: Base-Base interactions energy: -406.381 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.003 local terms energy: -130.639328 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -46.639 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: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -608.210315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.210315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.371969 (E_RNA) where: Base-Base interactions energy: -450.995 where: short stacking energy: -173.762 Base-Backbone interact. energy: 0.195 local terms energy: -157.571880 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -50.675 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: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -605.099726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.099726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.358172 (E_RNA) where: Base-Base interactions energy: -443.739 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.001 local terms energy: -161.618174 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -48.930 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: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -597.328715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.328715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.455951 (E_RNA) where: Base-Base interactions energy: -438.796 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.211 local terms energy: -158.448866 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.825 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: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -584.694936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.694936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.236007 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -164.984 Base-Backbone interact. energy: 0.238 local terms energy: -154.900243 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -50.698 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -581.400738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.400738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.657677 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.001 local terms energy: -153.679481 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -50.719 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: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -577.258917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.258917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.490801 (E_RNA) where: Base-Base interactions energy: -425.965 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.240 local terms energy: -151.285527 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -48.635 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: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -563.958837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.958837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.624927 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.280 local terms energy: -144.906851 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.666 (S_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: 464 Temperature: 1.250000 Total energy: -560.738234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.738234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.815022 (E_RNA) where: Base-Base interactions energy: -423.256 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.004 local terms energy: -138.487190 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -556.253528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.253528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.510813 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.003 local terms energy: -126.941919 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -47.675 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: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -537.804391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.804391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.992799 (E_RNA) where: Base-Base interactions energy: -411.051 where: short stacking energy: -150.644 Base-Backbone interact. energy: -0.003 local terms energy: -127.502057 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -607.458777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.458777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.071021 (E_RNA) where: Base-Base interactions energy: -445.600 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.001 local terms energy: -162.470298 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -50.105 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: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -594.044810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.044810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.488983 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.587 local terms energy: -168.889270 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -49.880 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: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -595.401609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.401609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.644075 (E_RNA) where: Base-Base interactions energy: -439.219 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.002 local terms energy: -156.423613 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -49.644 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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -588.789935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.789935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.295071 (E_RNA) where: Base-Base interactions energy: -431.243 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.003 local terms energy: -158.048801 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -50.710 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: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -574.307505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.307505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.661795 (E_RNA) where: Base-Base interactions energy: -423.009 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.450 local terms energy: -151.201962 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -48.514 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: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -583.469379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.469379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.625812 (E_RNA) where: Base-Base interactions energy: -432.304 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.279 local terms energy: -153.622522 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.580 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -572.912664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.912664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.249491 (E_RNA) where: Base-Base interactions energy: -422.330 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.002 local terms energy: -150.917546 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -47.786 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: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -561.817839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.817839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.949209 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.030 local terms energy: -141.031882 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -553.905115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.905115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.354568 (E_RNA) where: Base-Base interactions energy: -410.530 where: short stacking energy: -162.628 Base-Backbone interact. energy: 0.363 local terms energy: -144.187153 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -49.744 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: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -524.395443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.395443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.977075 (E_RNA) where: Base-Base interactions energy: -388.568 where: short stacking energy: -147.948 Base-Backbone interact. energy: -0.011 local terms energy: -136.397938 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -44.055 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: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -615.455200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.455200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.646130 (E_RNA) where: Base-Base interactions energy: -449.203 where: short stacking energy: -173.887 Base-Backbone interact. energy: -0.002 local terms energy: -166.440318 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -50.304 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: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -604.141387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.141387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.396628 (E_RNA) where: Base-Base interactions energy: -447.936 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.002 local terms energy: -156.458578 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -49.361 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: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -600.883780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.883780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.098906 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.004 local terms energy: -162.391479 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -51.367 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: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -597.628605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.628605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.858933 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.001 local terms energy: -158.676601 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -47.272 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: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -579.224714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.224714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.014191 (E_RNA) where: Base-Base interactions energy: -432.816 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.001 local terms energy: -147.197095 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -47.940 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: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -578.092967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.092967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.473941 (E_RNA) where: Base-Base interactions energy: -438.374 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.002 local terms energy: -140.098647 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -49.191 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: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -575.850822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.850822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.290065 (E_RNA) where: Base-Base interactions energy: -425.096 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.001 local terms energy: -151.193343 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -50.582 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: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -559.468179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.468179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.809548 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -161.383 Base-Backbone interact. energy: 1.108 local terms energy: -137.060459 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -539.691117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.691117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.043478 (E_RNA) where: Base-Base interactions energy: -406.876 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.219 local terms energy: -135.000396 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -563.963970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.963970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.524467 (E_RNA) where: Base-Base interactions energy: -418.954 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.002 local terms energy: -145.568423 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -48.907 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: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -610.057882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.057882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.243960 (E_RNA) where: Base-Base interactions energy: -444.327 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.010 local terms energy: -165.906816 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -51.307 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: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -601.680479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.680479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.026338 (E_RNA) where: Base-Base interactions energy: -439.804 where: short stacking energy: -174.703 Base-Backbone interact. energy: -0.022 local terms energy: -162.199624 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -51.989 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: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -592.457177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.457177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.830571 (E_RNA) where: Base-Base interactions energy: -437.848 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.006 local terms energy: -154.976141 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -48.792 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: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -591.698594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.698594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.144022 (E_RNA) where: Base-Base interactions energy: -433.005 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.130 local terms energy: -159.009474 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -51.028 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: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -595.421907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.421907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.824238 (E_RNA) where: Base-Base interactions energy: -432.437 where: short stacking energy: -170.874 Base-Backbone interact. energy: -0.004 local terms energy: -163.382960 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -50.811 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: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -582.496949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.496949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.215117 (E_RNA) where: Base-Base interactions energy: -421.948 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.000 local terms energy: -161.267139 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -48.894 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: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -564.222306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.222306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.445182 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.001 local terms energy: -139.398066 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -565.976113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.976113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.158211 (E_RNA) where: Base-Base interactions energy: -420.150 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.002 local terms energy: -146.336426 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -541.674094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.674094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.394417 (E_RNA) where: Base-Base interactions energy: -404.592 where: short stacking energy: -153.520 Base-Backbone interact. energy: -0.002 local terms energy: -137.800473 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -48.055 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: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -558.299641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.299641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.810641 (E_RNA) where: Base-Base interactions energy: -414.525 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.001 local terms energy: -144.284418 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -48.306 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: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -615.272150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.272150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.625190 (E_RNA) where: Base-Base interactions energy: -445.935 where: short stacking energy: -174.704 Base-Backbone interact. energy: -0.010 local terms energy: -169.680289 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -52.259 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: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -610.254970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.254970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.637547 (E_RNA) where: Base-Base interactions energy: -443.978 where: short stacking energy: -173.651 Base-Backbone interact. energy: -0.001 local terms energy: -166.659116 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.870 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: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -599.434017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.434017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.734367 (E_RNA) where: Base-Base interactions energy: -437.567 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.001 local terms energy: -162.166772 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.359 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: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -582.938944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.938944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.000205 (E_RNA) where: Base-Base interactions energy: -424.094 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.002 local terms energy: -158.904164 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -49.876 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: 468 Temperature: 1.100000 Total energy: -581.194281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.194281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.631844 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.002 local terms energy: -155.171042 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -50.352 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: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -574.902734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.902734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.227845 (E_RNA) where: Base-Base interactions energy: -433.096 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.008 local terms energy: -142.124505 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -46.971 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: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -568.250931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.250931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451407 (E_RNA) where: Base-Base interactions energy: -422.094 where: short stacking energy: -162.620 Base-Backbone interact. energy: -0.002 local terms energy: -146.447781 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -572.213581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.213581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.932487 (E_RNA) where: Base-Base interactions energy: -425.541 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.000 local terms energy: -149.001059 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -552.496768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.496768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.371179 (E_RNA) where: Base-Base interactions energy: -412.079 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.001 local terms energy: -141.291673 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -554.597180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.597180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.845085 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.166 local terms energy: -139.153368 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -611.579252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.579252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.677406 (E_RNA) where: Base-Base interactions energy: -441.681 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.001 local terms energy: -169.996163 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -50.563 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: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -610.878501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.878501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.111646 (E_RNA) where: Base-Base interactions energy: -441.158 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.002 local terms energy: -169.951915 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -52.203 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: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -601.209815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.209815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.737628 (E_RNA) where: Base-Base interactions energy: -438.830 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.042 local terms energy: -162.866023 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.689 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: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -593.053929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.053929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.459148 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.002 local terms energy: -161.836281 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -48.802 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: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -592.549324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.549324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.696245 (E_RNA) where: Base-Base interactions energy: -443.281 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.000 local terms energy: -149.415390 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -49.902 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: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -573.543559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.543559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.719709 (E_RNA) where: Base-Base interactions energy: -428.912 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.002 local terms energy: -144.805751 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -48.022 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: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -574.226717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.226717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.693531 (E_RNA) where: Base-Base interactions energy: -418.033 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.584 local terms energy: -157.063816 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -557.173514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.173514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.654865 (E_RNA) where: Base-Base interactions energy: -409.126 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.001 local terms energy: -148.527407 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -49.101 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: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -562.334745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.334745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.035294 (E_RNA) where: Base-Base interactions energy: -410.655 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.282 local terms energy: -152.160673 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -541.222901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.222901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.578874 (E_RNA) where: Base-Base interactions energy: -404.015 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.007 local terms energy: -137.557200 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -44.571 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: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -612.240481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.240481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.465947 (E_RNA) where: Base-Base interactions energy: -442.384 where: short stacking energy: -174.617 Base-Backbone interact. energy: -0.000 local terms energy: -170.082008 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -52.903 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -603.355006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.355006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.977996 (E_RNA) where: Base-Base interactions energy: -441.465 where: short stacking energy: -171.210 Base-Backbone interact. energy: -0.004 local terms energy: -162.509180 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -52.047 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: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -596.140760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.140760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.521849 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.001 local terms energy: -158.193261 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -49.039 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: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -591.228809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.228809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.445056 (E_RNA) where: Base-Base interactions energy: -441.329 where: short stacking energy: -173.450 Base-Backbone interact. energy: -0.001 local terms energy: -150.115221 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -47.265 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: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -581.248808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.248808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.573739 (E_RNA) where: Base-Base interactions energy: -433.373 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.018 local terms energy: -148.183226 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -47.447 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: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -582.450386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.450386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.669167 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.002 local terms energy: -153.766086 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -50.512 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: 470 Temperature: 1.200000 Total energy: -572.225187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.225187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.424369 (E_RNA) where: Base-Base interactions energy: -426.929 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.000 local terms energy: -145.494650 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -48.134 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: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -568.470789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.470789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.661703 (E_RNA) where: Base-Base interactions energy: -417.167 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.002 local terms energy: -151.492216 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.429 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: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -549.367777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.367777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.644986 (E_RNA) where: Base-Base interactions energy: -407.715 where: short stacking energy: -156.295 Base-Backbone interact. energy: -0.002 local terms energy: -142.026545 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -555.773868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.773868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.961999 (E_RNA) where: Base-Base interactions energy: -408.259 where: short stacking energy: -148.778 Base-Backbone interact. energy: -0.016 local terms energy: -147.687082 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -48.415 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: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -614.050555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.050555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.282519 (E_RNA) where: Base-Base interactions energy: -443.456 where: short stacking energy: -174.376 Base-Backbone interact. energy: -0.000 local terms energy: -170.826682 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -51.924 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: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -606.816514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.816514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.171915 (E_RNA) where: Base-Base interactions energy: -441.360 where: short stacking energy: -173.871 Base-Backbone interact. energy: -0.002 local terms energy: -165.810247 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -50.593 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: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -595.603300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.603300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.758930 (E_RNA) where: Base-Base interactions energy: -441.309 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.001 local terms energy: -155.743222 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -589.038352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.038352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.271817 (E_RNA) where: Base-Base interactions energy: -443.734 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.001 local terms energy: -146.127064 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -580.895518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.895518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.055226 (E_RNA) where: Base-Base interactions energy: -426.475 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.187 local terms energy: -154.393461 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -49.163 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: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -580.466182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.466182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.861445 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.001 local terms energy: -153.535367 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -48.476 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: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -576.620516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.620516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.836768 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.079 local terms energy: -144.543802 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -49.163 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: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -576.339453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.339453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.454922 (E_RNA) where: Base-Base interactions energy: -432.099 where: short stacking energy: -162.057 Base-Backbone interact. energy: -0.044 local terms energy: -144.311544 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -50.035 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: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -548.131597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.131597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.282255 (E_RNA) where: Base-Base interactions energy: -417.777 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.216 local terms energy: -130.289133 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -47.758 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: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -565.350845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.350845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.724604 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.005 local terms energy: -151.878083 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -50.667 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: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -614.537043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.537043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.814852 (E_RNA) where: Base-Base interactions energy: -445.303 where: short stacking energy: -173.247 Base-Backbone interact. energy: -0.000 local terms energy: -169.511088 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -53.179 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: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -598.634778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.634778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.688650 (E_RNA) where: Base-Base interactions energy: -441.928 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.001 local terms energy: -156.760396 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.879 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: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -597.696219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.696219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.090610 (E_RNA) where: Base-Base interactions energy: -434.217 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.295 local terms energy: -163.907719 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -592.924113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.924113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.075083 (E_RNA) where: Base-Base interactions energy: -440.482 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.239 local terms energy: -152.679049 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -52.557 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -579.665740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.665740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.754330 (E_RNA) where: Base-Base interactions energy: -423.842 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.001 local terms energy: -155.910880 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -49.451 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: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -580.208357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.208357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.525792 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.004 local terms energy: -152.638547 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -47.726 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: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -564.676073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.676073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.220642 (E_RNA) where: Base-Base interactions energy: -416.649 where: short stacking energy: -158.503 Base-Backbone interact. energy: -0.002 local terms energy: -149.299908 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -566.007460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.007460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.253939 (E_RNA) where: Base-Base interactions energy: -426.097 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.004 local terms energy: -140.152542 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -49.840 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: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -540.390099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.390099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.824282 (E_RNA) where: Base-Base interactions energy: -402.921 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.014 local terms energy: -137.889961 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -48.295 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: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -540.038836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.038836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.369401 (E_RNA) where: Base-Base interactions energy: -403.656 where: short stacking energy: -148.690 Base-Backbone interact. energy: 3.349 local terms energy: -140.105877 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -610.244625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.244625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.321887 (E_RNA) where: Base-Base interactions energy: -448.749 where: short stacking energy: -171.115 Base-Backbone interact. energy: -0.001 local terms energy: -161.572231 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.890 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: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -604.950258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.950258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.114040 (E_RNA) where: Base-Base interactions energy: -447.766 where: short stacking energy: -172.674 Base-Backbone interact. energy: -0.008 local terms energy: -158.763519 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -598.853016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.853016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.948071 (E_RNA) where: Base-Base interactions energy: -441.251 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.007 local terms energy: -157.690174 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -51.746 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: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -599.123559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.123559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.320084 (E_RNA) where: Base-Base interactions energy: -441.196 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.002 local terms energy: -158.121889 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -49.370 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: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -585.685752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.685752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.985788 (E_RNA) where: Base-Base interactions energy: -432.236 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.001 local terms energy: -153.749424 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -46.959 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: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -573.922632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.922632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.206601 (E_RNA) where: Base-Base interactions energy: -425.634 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.003 local terms energy: -148.570142 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.560 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: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -569.526342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.526342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.747896 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.017 local terms energy: -143.363757 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -50.507 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: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -558.891474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.891474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.120556 (E_RNA) where: Base-Base interactions energy: -411.194 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.011 local terms energy: -147.914814 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -48.838 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: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -548.282198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.282198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.929904 (E_RNA) where: Base-Base interactions energy: -408.691 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.001 local terms energy: -140.237502 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -49.283 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: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -561.007451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.007451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.458865 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.278 local terms energy: -147.916936 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -50.462 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: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -613.326808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.326808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.473686 (E_RNA) where: Base-Base interactions energy: -450.322 where: short stacking energy: -173.321 Base-Backbone interact. energy: -0.001 local terms energy: -163.150784 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -52.473 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: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -601.191067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.191067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.428441 (E_RNA) where: Base-Base interactions energy: -441.183 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.247 local terms energy: -159.998358 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -51.507 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: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -598.421164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.421164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.966303 (E_RNA) where: Base-Base interactions energy: -436.369 where: short stacking energy: -175.185 Base-Backbone interact. energy: -0.046 local terms energy: -162.550434 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -50.694 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: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -596.053201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.053201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.353447 (E_RNA) where: Base-Base interactions energy: -436.319 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.002 local terms energy: -160.032007 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -47.587 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: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -583.190720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.190720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.396014 (E_RNA) where: Base-Base interactions energy: -435.425 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.000 local terms energy: -147.970151 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -49.254 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: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -572.590230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.590230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.927212 (E_RNA) where: Base-Base interactions energy: -419.876 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.005 local terms energy: -153.046509 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -48.988 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: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -578.090556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.090556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.234815 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.123 local terms energy: -147.451276 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -51.045 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: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -555.198027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.198027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.411783 (E_RNA) where: Base-Base interactions energy: -420.034 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.006 local terms energy: -135.371979 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -48.963 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: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -555.071236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.071236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.434220 (E_RNA) where: Base-Base interactions energy: -415.971 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.008 local terms energy: -139.455451 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -48.798 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: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -562.354279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.354279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.375641 (E_RNA) where: Base-Base interactions energy: -413.129 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.002 local terms energy: -150.244827 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.764 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: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -608.171187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.171187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.238034 (E_RNA) where: Base-Base interactions energy: -445.213 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.000 local terms energy: -163.025038 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -52.151 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: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -596.301739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.301739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.555683 (E_RNA) where: Base-Base interactions energy: -434.975 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.001 local terms energy: -161.580152 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -48.999 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: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -595.328034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.328034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.453683 (E_RNA) where: Base-Base interactions energy: -442.110 where: short stacking energy: -173.647 Base-Backbone interact. energy: -0.001 local terms energy: -153.343546 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -49.455 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: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -584.262907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.262907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.819964 (E_RNA) where: Base-Base interactions energy: -434.721 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.001 local terms energy: -150.097612 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -50.242 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: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -584.895043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.895043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.944974 (E_RNA) where: Base-Base interactions energy: -433.796 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.001 local terms energy: -151.148147 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -48.543 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: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -569.948231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.948231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.003994 (E_RNA) where: Base-Base interactions energy: -420.502 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.286 local terms energy: -149.215308 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -49.631 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: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -579.663157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.663157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.976312 (E_RNA) where: Base-Base interactions energy: -426.464 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.001 local terms energy: -153.511083 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -50.602 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: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -568.349060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.349060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.549319 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.002 local terms energy: -148.322019 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -48.326 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: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -543.037425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.037425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.342465 (E_RNA) where: Base-Base interactions energy: -409.554 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.010 local terms energy: -133.778631 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -44.136 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: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -555.720004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.720004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.988231 (E_RNA) where: Base-Base interactions energy: -412.053 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.313 local terms energy: -143.820374 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -607.056100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.056100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.374804 (E_RNA) where: Base-Base interactions energy: -449.421 where: short stacking energy: -172.259 Base-Backbone interact. energy: -0.002 local terms energy: -157.952062 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -49.440 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: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -600.931823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.931823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.189807 (E_RNA) where: Base-Base interactions energy: -445.632 where: short stacking energy: -176.054 Base-Backbone interact. energy: -0.131 local terms energy: -155.426587 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -50.504 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: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -601.928633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.928633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.583525 (E_RNA) where: Base-Base interactions energy: -445.043 where: short stacking energy: -174.134 Base-Backbone interact. energy: -0.001 local terms energy: -157.539715 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -51.709 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: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -598.732798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.732798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.960477 (E_RNA) where: Base-Base interactions energy: -444.232 where: short stacking energy: -174.374 Base-Backbone interact. energy: -0.001 local terms energy: -154.728331 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -51.297 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: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -578.544620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.544620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.693268 (E_RNA) where: Base-Base interactions energy: -429.622 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.108 local terms energy: -148.962968 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -48.604 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: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -580.969228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.969228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.301981 (E_RNA) where: Base-Base interactions energy: -428.894 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.000 local terms energy: -152.407237 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -49.919 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: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -576.573626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.573626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.876337 (E_RNA) where: Base-Base interactions energy: -423.295 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.173 local terms energy: -153.408900 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -49.687 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: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -566.755806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.755806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.855534 (E_RNA) where: Base-Base interactions energy: -410.154 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.003 local terms energy: -156.794784 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -565.113935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.113935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.312982 (E_RNA) where: Base-Base interactions energy: -417.622 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.157 local terms energy: -147.534145 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.528 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: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -540.983315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.983315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.347022 (E_RNA) where: Base-Base interactions energy: -408.744 where: short stacking energy: -155.465 Base-Backbone interact. energy: -0.002 local terms energy: -132.630030 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -609.695525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.695525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.002361 (E_RNA) where: Base-Base interactions energy: -441.755 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.001 local terms energy: -168.245920 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -48.774 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: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -597.905088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.905088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.134354 (E_RNA) where: Base-Base interactions energy: -444.034 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.488 local terms energy: -153.612356 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -48.021 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: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -593.250309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.250309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.418996 (E_RNA) where: Base-Base interactions energy: -439.191 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.011 local terms energy: -154.216379 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -49.943 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: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -590.811700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.811700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.165425 (E_RNA) where: Base-Base interactions energy: -432.299 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.042 local terms energy: -158.824533 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -47.780 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: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -577.767335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.767335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.017941 (E_RNA) where: Base-Base interactions energy: -424.382 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.240 local terms energy: -155.772032 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -574.516646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.516646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.872314 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.001 local terms energy: -155.498482 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -48.162 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: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -578.136298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.136298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.562282 (E_RNA) where: Base-Base interactions energy: -428.562 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.576 local terms energy: -149.424210 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -48.795 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: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -554.446611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.446611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.549376 (E_RNA) where: Base-Base interactions energy: -413.982 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.001 local terms energy: -140.566516 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -47.981 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: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -566.450081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.450081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.647473 (E_RNA) where: Base-Base interactions energy: -409.195 where: short stacking energy: -155.999 Base-Backbone interact. energy: -0.016 local terms energy: -157.436121 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -45.709 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: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -538.672649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.672649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.165209 (E_RNA) where: Base-Base interactions energy: -407.048 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.009 local terms energy: -132.392384 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -608.418983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.418983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.496621 (E_RNA) where: Base-Base interactions energy: -440.861 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.006 local terms energy: -167.629804 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -51.509 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: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -609.898993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.898993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.209630 (E_RNA) where: Base-Base interactions energy: -437.887 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.000 local terms energy: -172.322496 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -49.112 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: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -600.968701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.968701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.138882 (E_RNA) where: Base-Base interactions energy: -445.160 where: short stacking energy: -175.086 Base-Backbone interact. energy: -0.001 local terms energy: -155.978553 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.039 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: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -586.471029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.471029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.916174 (E_RNA) where: Base-Base interactions energy: -429.502 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.034 local terms energy: -157.381143 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -47.777 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: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -576.682933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.682933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.915699 (E_RNA) where: Base-Base interactions energy: -428.498 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.026 local terms energy: -148.391825 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -51.017 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: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -582.543776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.543776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.065760 (E_RNA) where: Base-Base interactions energy: -441.839 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.005 local terms energy: -141.221304 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -48.276 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: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -561.758930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.758930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.891751 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.006 local terms energy: -131.890200 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -51.519 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: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -561.152258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.152258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.478732 (E_RNA) where: Base-Base interactions energy: -407.519 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.009 local terms energy: -153.950516 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.665 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: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -557.842479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.842479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.006767 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -151.148 Base-Backbone interact. energy: -0.240 local terms energy: -152.028552 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -538.965369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.965369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.356919 (E_RNA) where: Base-Base interactions energy: -409.923 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.170 local terms energy: -129.263336 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -47.269 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: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -609.448509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.448509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.759883 (E_RNA) where: Base-Base interactions energy: -446.956 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.013 local terms energy: -162.791050 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -49.280 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: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -608.274332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.274332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.569192 (E_RNA) where: Base-Base interactions energy: -439.712 where: short stacking energy: -172.631 Base-Backbone interact. energy: -0.001 local terms energy: -168.856507 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -49.856 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: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -600.875603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.875603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.995354 (E_RNA) where: Base-Base interactions energy: -436.596 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.003 local terms energy: -164.396626 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -51.809 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: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -591.332528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.332528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.553320 (E_RNA) where: Base-Base interactions energy: -436.366 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.033 local terms energy: -155.154281 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -50.949 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: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -576.723772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.723772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.503277 (E_RNA) where: Base-Base interactions energy: -428.631 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.017 local terms energy: -151.442231 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -578.349634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.349634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.521443 (E_RNA) where: Base-Base interactions energy: -432.824 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.290 local terms energy: -145.407491 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -46.638 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: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -580.696022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.696022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.268436 (E_RNA) where: Base-Base interactions energy: -429.115 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.005 local terms energy: -152.148616 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -48.395 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: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -564.711373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.711373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.102411 (E_RNA) where: Base-Base interactions energy: -416.879 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.007 local terms energy: -148.215944 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.294 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: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -555.771671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.771671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.208970 (E_RNA) where: Base-Base interactions energy: -410.584 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.124 local terms energy: -145.500449 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -46.901 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: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -540.818533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.818533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.246195 (E_RNA) where: Base-Base interactions energy: -402.997 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.017 local terms energy: -138.231469 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -47.137 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: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -607.705081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.705081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.963923 (E_RNA) where: Base-Base interactions energy: -439.602 where: short stacking energy: -171.622 Base-Backbone interact. energy: 0.099 local terms energy: -168.460159 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -49.449 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: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -599.739772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.739772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.060563 (E_RNA) where: Base-Base interactions energy: -428.959 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.002 local terms energy: -171.099383 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.772 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: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -608.136271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.136271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.315518 (E_RNA) where: Base-Base interactions energy: -442.327 where: short stacking energy: -173.490 Base-Backbone interact. energy: -0.000 local terms energy: -167.174662 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -597.463457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.463457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.650539 (E_RNA) where: Base-Base interactions energy: -439.079 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.006 local terms energy: -158.565553 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -51.481 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: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -585.131704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.131704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.248639 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.001 local terms energy: -149.529800 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -50.650 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: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -564.582469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.582469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.081166 (E_RNA) where: Base-Base interactions energy: -415.117 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.005 local terms energy: -150.242425 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -577.912835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.912835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.193107 (E_RNA) where: Base-Base interactions energy: -433.057 where: short stacking energy: -171.929 Base-Backbone interact. energy: -0.001 local terms energy: -145.135169 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -51.065 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: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -558.513725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.513725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.810914 (E_RNA) where: Base-Base interactions energy: -412.150 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.402 local terms energy: -146.258542 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -45.133 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: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -568.103968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.103968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.490184 (E_RNA) where: Base-Base interactions energy: -426.449 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.014 local terms energy: -142.028047 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -49.135 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: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -526.321253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.321253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.213647 (E_RNA) where: Base-Base interactions energy: -408.677 where: short stacking energy: -153.969 Base-Backbone interact. energy: -0.007 local terms energy: -119.529424 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -608.534964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.534964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.849552 (E_RNA) where: Base-Base interactions energy: -432.776 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.003 local terms energy: -176.070539 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -51.748 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: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -605.790554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.790554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.343226 (E_RNA) where: Base-Base interactions energy: -437.419 where: short stacking energy: -168.907 Base-Backbone interact. energy: 0.067 local terms energy: -168.990785 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -48.080 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: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -594.311955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.311955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.561082 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.041 local terms energy: -158.741904 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -47.753 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: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -588.699137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.699137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.797025 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.002 local terms energy: -157.760919 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.201 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: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -594.224176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.224176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.496361 (E_RNA) where: Base-Base interactions energy: -442.339 where: short stacking energy: -174.838 Base-Backbone interact. energy: -0.002 local terms energy: -152.155735 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -49.717 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: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -586.310438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.310438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.053970 (E_RNA) where: Base-Base interactions energy: -423.509 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.003 local terms energy: -163.542212 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -51.756 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: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -567.355184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.355184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.671623 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.006 local terms energy: -144.139259 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -551.144591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.144591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.433084 (E_RNA) where: Base-Base interactions energy: -413.294 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.001 local terms energy: -138.678325 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -551.231650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.231650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.394407 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.001 local terms energy: -127.435772 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -45.125 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: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -535.983054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.983054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.140666 (E_RNA) where: Base-Base interactions energy: -408.252 where: short stacking energy: -153.813 Base-Backbone interact. energy: -0.028 local terms energy: -127.861231 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -47.100 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: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -606.081418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.081418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.230450 (E_RNA) where: Base-Base interactions energy: -438.822 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.001 local terms energy: -167.407241 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -47.494 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: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -608.068667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.068667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.289372 (E_RNA) where: Base-Base interactions energy: -444.849 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.001 local terms energy: -163.439819 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -50.233 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: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -600.578321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.578321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.966005 (E_RNA) where: Base-Base interactions energy: -439.692 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.002 local terms energy: -161.527889 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -582.536841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.536841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.166760 (E_RNA) where: Base-Base interactions energy: -426.654 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.003 local terms energy: -156.509382 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -50.480 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: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -581.886967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.886967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.231581 (E_RNA) where: Base-Base interactions energy: -428.066 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.018 local terms energy: -154.147041 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -49.817 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: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -583.052614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.052614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.241320 (E_RNA) where: Base-Base interactions energy: -420.554 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.011 local terms energy: -162.676089 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -50.148 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: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -566.549590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.549590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.020589 (E_RNA) where: Base-Base interactions energy: -410.804 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.002 local terms energy: -156.317555 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -565.296024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.296024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.043327 (E_RNA) where: Base-Base interactions energy: -421.014 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.043 local terms energy: -146.884839 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -550.520992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.520992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.723315 (E_RNA) where: Base-Base interactions energy: -412.947 where: short stacking energy: -155.360 Base-Backbone interact. energy: -0.159 local terms energy: -137.617963 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -48.181 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: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -539.437960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.437960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.723966 (E_RNA) where: Base-Base interactions energy: -405.827 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.010 local terms energy: -133.887375 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -46.676 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: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -607.282523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.282523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.351227 (E_RNA) where: Base-Base interactions energy: -438.880 where: short stacking energy: -168.942 Base-Backbone interact. energy: -0.001 local terms energy: -168.470023 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -49.633 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: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -608.515542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.515542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.769387 (E_RNA) where: Base-Base interactions energy: -443.251 where: short stacking energy: -172.808 Base-Backbone interact. energy: -0.291 local terms energy: -165.227940 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -51.084 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: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -586.611973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.611973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.866682 (E_RNA) where: Base-Base interactions energy: -428.846 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.000 local terms energy: -158.265988 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -584.079041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.079041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.504310 (E_RNA) where: Base-Base interactions energy: -438.381 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.001 local terms energy: -146.123033 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.970 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: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -580.319170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.319170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.803605 (E_RNA) where: Base-Base interactions energy: -426.973 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.002 local terms energy: -153.828541 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -47.592 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: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -571.459544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.459544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.787104 (E_RNA) where: Base-Base interactions energy: -419.601 where: short stacking energy: -158.462 Base-Backbone interact. energy: -0.590 local terms energy: -151.596071 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.539 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: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -568.009031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.009031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.358666 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.058 local terms energy: -136.083096 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -48.961 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: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -564.391117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.391117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.654228 (E_RNA) where: Base-Base interactions energy: -424.677 where: short stacking energy: -165.240 Base-Backbone interact. energy: 1.150 local terms energy: -141.127305 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -46.970 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: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -570.741369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.741369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.111175 (E_RNA) where: Base-Base interactions energy: -426.563 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.002 local terms energy: -144.545845 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -50.155 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: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -538.559186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.559186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.699238 (E_RNA) where: Base-Base interactions energy: -416.304 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.010 local terms energy: -122.385255 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -46.943 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: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -613.338165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.338165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.438737 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.172 local terms energy: -174.331918 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -49.693 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: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -604.638503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.638503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.730033 (E_RNA) where: Base-Base interactions energy: -437.272 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.001 local terms energy: -167.456569 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -49.449 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: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -592.592408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.592408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.848239 (E_RNA) where: Base-Base interactions energy: -437.412 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.007 local terms energy: -155.429099 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -50.323 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: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -590.796566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.796566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.870050 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.001 local terms energy: -157.160746 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -580.429769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.429769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.131893 (E_RNA) where: Base-Base interactions energy: -428.396 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.160 local terms energy: -152.575514 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -48.396 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: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -575.311769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.311769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.567912 (E_RNA) where: Base-Base interactions energy: -425.184 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.076 local terms energy: -150.307930 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -48.515 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: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -561.302923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.302923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.437284 (E_RNA) where: Base-Base interactions energy: -424.540 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.003 local terms energy: -136.895050 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -47.299 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: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -556.372664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.372664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.866694 (E_RNA) where: Base-Base interactions energy: -408.801 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.015 local terms energy: -149.432171 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -551.897801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.897801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.305927 (E_RNA) where: Base-Base interactions energy: -412.388 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.364 local terms energy: -139.554512 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -49.388 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: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -545.556828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.556828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.001327 (E_RNA) where: Base-Base interactions energy: -407.188 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.000 local terms energy: -138.813148 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -46.652 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: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -615.919419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.919419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.252895 (E_RNA) where: Base-Base interactions energy: -446.217 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.289 local terms energy: -169.746911 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -50.879 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: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -609.268483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.268483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.484847 (E_RNA) where: Base-Base interactions energy: -446.665 where: short stacking energy: -171.981 Base-Backbone interact. energy: 1.424 local terms energy: -164.243451 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -50.039 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: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -598.301444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.301444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.336696 (E_RNA) where: Base-Base interactions energy: -439.722 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.001 local terms energy: -158.613372 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -50.036 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: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -588.692267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.692267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.973355 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.000 local terms energy: -154.761114 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.043 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: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -590.354209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.437327 (E_RNA) where: Base-Base interactions energy: -431.352 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.001 local terms energy: -159.424046 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -572.141432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.141432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.911303 (E_RNA) where: Base-Base interactions energy: -421.747 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.004 local terms energy: -151.159788 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -48.497 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: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -570.732048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.732048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.832818 (E_RNA) where: Base-Base interactions energy: -422.211 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.002 local terms energy: -148.620527 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -48.435 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: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -543.235757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.235757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.751623 (E_RNA) where: Base-Base interactions energy: -409.823 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.752 local terms energy: -133.177438 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -46.225 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: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -549.697662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.697662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.829058 (E_RNA) where: Base-Base interactions energy: -417.147 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.002 local terms energy: -132.679928 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -48.910 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: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -548.824313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.824313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.044991 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -152.488 Base-Backbone interact. energy: -0.005 local terms energy: -140.078414 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -48.180 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: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -598.542431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.542431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.613366 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.000 local terms energy: -163.443162 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -51.010 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: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -612.338425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.338425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.636814 (E_RNA) where: Base-Base interactions energy: -439.381 where: short stacking energy: -173.198 Base-Backbone interact. energy: -0.008 local terms energy: -173.248195 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -50.468 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: 486 Temperature: 1.000000 Total energy: -598.719822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.719822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.858355 (E_RNA) where: Base-Base interactions energy: -441.024 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.000 local terms energy: -157.834026 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -50.554 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: 486 Temperature: 1.050000 Total energy: -586.135773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.135773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.478059 (E_RNA) where: Base-Base interactions energy: -432.007 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.001 local terms energy: -154.469911 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -48.897 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: 486 Temperature: 1.100000 Total energy: -575.554969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.554969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.752069 (E_RNA) where: Base-Base interactions energy: -426.125 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.025 local terms energy: -150.625520 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -579.450771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.450771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.669600 (E_RNA) where: Base-Base interactions energy: -420.934 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.000 local terms energy: -158.734852 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.000 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: 486 Temperature: 1.200000 Total energy: -566.237299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.237299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.735531 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -165.923 Base-Backbone interact. energy: 0.999 local terms energy: -144.872476 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -48.126 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: 486 Temperature: 1.250000 Total energy: -552.254136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.254136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.659166 (E_RNA) where: Base-Base interactions energy: -416.811 where: short stacking energy: -156.747 Base-Backbone interact. energy: 1.036 local terms energy: -136.884022 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -46.493 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: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -559.106174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.106174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.469132 (E_RNA) where: Base-Base interactions energy: -411.920 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.002 local terms energy: -147.547706 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -47.685 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: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -545.313107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.313107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.762811 (E_RNA) where: Base-Base interactions energy: -407.577 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.037 local terms energy: -138.148216 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -48.502 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: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -602.227064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.227064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.415327 (E_RNA) where: Base-Base interactions energy: -438.584 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.003 local terms energy: -163.828802 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.840 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: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -598.285335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.285335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.341488 (E_RNA) where: Base-Base interactions energy: -438.689 where: short stacking energy: -170.461 Base-Backbone interact. energy: -0.000 local terms energy: -159.652167 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -51.542 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: 487 Temperature: 1.000000 Total energy: -592.303005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.303005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.408727 (E_RNA) where: Base-Base interactions energy: -439.145 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.465 local terms energy: -152.799325 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -50.787 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: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -579.657277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.657277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.762880 (E_RNA) where: Base-Base interactions energy: -422.008 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.004 local terms energy: -157.888887 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -585.545053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.545053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.766795 (E_RNA) where: Base-Base interactions energy: -427.387 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.045 local terms energy: -158.333866 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -46.264 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: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -576.649301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.649301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.823168 (E_RNA) where: Base-Base interactions energy: -427.317 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.001 local terms energy: -149.505510 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -50.055 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: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -556.864460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.864460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.162660 (E_RNA) where: Base-Base interactions energy: -417.456 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.079 local terms energy: -141.562968 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -559.559078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.559078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.869912 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.000 local terms energy: -149.620585 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -556.592013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.592013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.046059 (E_RNA) where: Base-Base interactions energy: -411.275 where: short stacking energy: -155.135 Base-Backbone interact. energy: -0.002 local terms energy: -145.907193 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -554.563586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.563586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.713945 (E_RNA) where: Base-Base interactions energy: -423.002 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.004 local terms energy: -131.707992 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -48.278 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: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -607.658340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.658340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.871561 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.001 local terms energy: -171.565645 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -52.661 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: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -600.581538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.581538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.702158 (E_RNA) where: Base-Base interactions energy: -439.194 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.003 local terms energy: -161.505148 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -50.125 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: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -591.782941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.782941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.200796 (E_RNA) where: Base-Base interactions energy: -438.807 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.002 local terms energy: -153.391720 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -49.755 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: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -575.493580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.493580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.716222 (E_RNA) where: Base-Base interactions energy: -424.830 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.024 local terms energy: -151.320138 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -581.834784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.834784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.199874 (E_RNA) where: Base-Base interactions energy: -433.103 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.001 local terms energy: -149.095810 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -50.043 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: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -570.964256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.964256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.221939 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.002 local terms energy: -141.689245 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -50.580 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: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -577.037806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.037806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.298175 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.002 local terms energy: -154.546662 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -49.264 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: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -545.010649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.010649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.079021 (E_RNA) where: Base-Base interactions energy: -419.051 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.034 local terms energy: -127.128800 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -551.955795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.955795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.777922 (E_RNA) where: Base-Base interactions energy: -410.961 where: short stacking energy: -153.719 Base-Backbone interact. energy: -0.002 local terms energy: -141.815554 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -47.803 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: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -544.803143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.803143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.319278 (E_RNA) where: Base-Base interactions energy: -400.741 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.002 local terms energy: -144.575982 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -48.793 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: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -611.139852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.139852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.502651 (E_RNA) where: Base-Base interactions energy: -448.191 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.314 local terms energy: -162.997190 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -50.877 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: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -601.714647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.714647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.928641 (E_RNA) where: Base-Base interactions energy: -449.934 where: short stacking energy: -177.769 Base-Backbone interact. energy: -0.001 local terms energy: -151.994087 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -49.494 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: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -594.217994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.217994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.371307 (E_RNA) where: Base-Base interactions energy: -435.989 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.051 local terms energy: -158.331978 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -51.777 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: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -594.254485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.254485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.427529 (E_RNA) where: Base-Base interactions energy: -438.325 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.003 local terms energy: -156.098863 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -50.089 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: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -573.274525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.274525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.960074 (E_RNA) where: Base-Base interactions energy: -422.281 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.254 local terms energy: -151.425441 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -47.368 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: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -574.465769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.465769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.180502 (E_RNA) where: Base-Base interactions energy: -421.993 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.238 local terms energy: -152.948828 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.715 (S_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: 489 Temperature: 1.200000 Total energy: -575.041031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.041031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.484637 (E_RNA) where: Base-Base interactions energy: -426.465 where: short stacking energy: -169.177 Base-Backbone interact. energy: -0.243 local terms energy: -148.776017 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.841 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: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -565.648646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.648646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.834399 (E_RNA) where: Base-Base interactions energy: -424.595 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.001 local terms energy: -141.238126 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -48.448 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: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -528.525530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.525530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.607265 (E_RNA) where: Base-Base interactions energy: -406.143 where: short stacking energy: -153.108 Base-Backbone interact. energy: 0.059 local terms energy: -124.655348 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -541.900863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.900863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.638682 (E_RNA) where: Base-Base interactions energy: -416.173 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.166 local terms energy: -126.300056 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -48.236 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: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -611.350222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.350222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.683337 (E_RNA) where: Base-Base interactions energy: -455.093 where: short stacking energy: -175.141 Base-Backbone interact. energy: -0.001 local terms energy: -156.589053 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -48.206 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: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -602.641997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.641997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.851176 (E_RNA) where: Base-Base interactions energy: -437.746 where: short stacking energy: -170.719 Base-Backbone interact. energy: -0.004 local terms energy: -165.101172 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -50.632 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: 490 Temperature: 1.000000 Total energy: -599.703970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.703970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.919937 (E_RNA) where: Base-Base interactions energy: -432.423 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.001 local terms energy: -167.495281 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -49.628 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: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -586.825136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.825136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.056320 (E_RNA) where: Base-Base interactions energy: -429.775 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.001 local terms energy: -157.280351 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -50.019 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: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -591.147853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.147853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.185460 (E_RNA) where: Base-Base interactions energy: -433.582 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.002 local terms energy: -157.601051 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -48.363 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: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -574.541512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.541512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.987029 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.034 local terms energy: -145.740144 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -564.085802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.085802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122384 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.100 local terms energy: -151.644706 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -49.551 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: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -557.288992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.288992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.444036 (E_RNA) where: Base-Base interactions energy: -417.497 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.002 local terms energy: -139.944184 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -49.244 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: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -555.690625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.690625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.118377 (E_RNA) where: Base-Base interactions energy: -420.971 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.003 local terms energy: -135.144342 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -47.103 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: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -521.050506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.050506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.368340 (E_RNA) where: Base-Base interactions energy: -388.608 where: short stacking energy: -149.789 Base-Backbone interact. energy: -0.056 local terms energy: -133.769146 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -609.738568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.738568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.821088 (E_RNA) where: Base-Base interactions energy: -448.504 where: short stacking energy: -172.404 Base-Backbone interact. energy: -0.002 local terms energy: -161.314938 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -48.891 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: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -602.384338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.384338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.499683 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.001 local terms energy: -168.775343 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.462 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: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -604.397951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.397951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.660840 (E_RNA) where: Base-Base interactions energy: -439.369 where: short stacking energy: -173.178 Base-Backbone interact. energy: -0.280 local terms energy: -165.012324 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -52.635 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: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -590.085808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.085808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.439466 (E_RNA) where: Base-Base interactions energy: -428.826 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.000 local terms energy: -161.612693 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.099 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: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -585.087715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.087715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.220564 (E_RNA) where: Base-Base interactions energy: -428.820 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.001 local terms energy: -156.399314 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.296 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: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -568.547446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.547446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.898454 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.004 local terms energy: -149.953444 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -47.586 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: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -563.821002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.821002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.139339 (E_RNA) where: Base-Base interactions energy: -419.193 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.043 local terms energy: -144.902854 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -48.060 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: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -546.118876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.118876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.903162 (E_RNA) where: Base-Base interactions energy: -411.110 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.088 local terms energy: -135.704644 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.784 (S_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: 491 Temperature: 1.300000 Total energy: -563.853397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.853397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.394066 (E_RNA) where: Base-Base interactions energy: -412.445 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.001 local terms energy: -151.948270 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -51.494 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: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -541.759820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.759820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.972939 (E_RNA) where: Base-Base interactions energy: -410.922 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.004 local terms energy: -131.046493 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -45.716 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: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -613.359470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.359470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.614178 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -172.557 Base-Backbone interact. energy: -0.003 local terms energy: -171.866509 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -52.343 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: 492 Temperature: 0.950000 Total energy: -601.066489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.066489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.094405 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.042 local terms energy: -165.596579 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -50.099 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: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -601.350493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.350493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.705028 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.001 local terms energy: -161.408635 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -48.092 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: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -591.291213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.291213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.610198 (E_RNA) where: Base-Base interactions energy: -431.507 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.041 local terms energy: -160.062373 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -47.129 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: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -573.433112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.433112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.508669 (E_RNA) where: Base-Base interactions energy: -421.251 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.043 local terms energy: -152.214389 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.356 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: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -573.839113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.839113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.197748 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.001 local terms energy: -149.342093 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -49.619 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: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -554.400674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.400674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.451497 (E_RNA) where: Base-Base interactions energy: -411.159 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.005 local terms energy: -143.288271 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -49.928 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: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -564.880964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.880964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.355269 (E_RNA) where: Base-Base interactions energy: -410.470 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.027 local terms energy: -154.858854 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -48.394 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: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -528.182074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.182074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.607628 (E_RNA) where: Base-Base interactions energy: -405.183 where: short stacking energy: -150.542 Base-Backbone interact. energy: 0.652 local terms energy: -124.076173 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -45.306 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: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -560.988533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.988533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.382785 (E_RNA) where: Base-Base interactions energy: -427.014 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.005 local terms energy: -134.363643 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -49.726 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: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -608.525633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.525633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.770593 (E_RNA) where: Base-Base interactions energy: -435.500 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.002 local terms energy: -173.268829 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -51.182 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: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -601.517197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.517197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.811935 (E_RNA) where: Base-Base interactions energy: -442.254 where: short stacking energy: -172.640 Base-Backbone interact. energy: -0.001 local terms energy: -159.557048 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -49.045 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: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -591.103890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.103890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.575716 (E_RNA) where: Base-Base interactions energy: -427.554 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.587 local terms energy: -163.435073 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -51.577 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: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -580.994485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.994485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.073416 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.126 local terms energy: -147.625181 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -575.562558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.562558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.625372 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.003 local terms energy: -136.394361 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -47.528 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: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -557.495146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.495146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.726502 (E_RNA) where: Base-Base interactions energy: -409.791 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.011 local terms energy: -147.924315 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -46.644 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: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -574.998922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.297659 (E_RNA) where: Base-Base interactions energy: -426.515 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.001 local terms energy: -148.781616 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -48.212 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: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -566.974111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.974111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.159785 (E_RNA) where: Base-Base interactions energy: -426.732 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.001 local terms energy: -140.426406 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -48.303 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: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -545.106000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.106000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.534367 (E_RNA) where: Base-Base interactions energy: -404.656 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.124 local terms energy: -140.753693 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -49.200 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: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -553.877133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.877133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.234924 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -155.918 Base-Backbone interact. energy: -0.001 local terms energy: -138.513774 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -47.905 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: 494 Temperature: 0.900000 Total energy: -603.379930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.379930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.761398 (E_RNA) where: Base-Base interactions energy: -437.452 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.005 local terms energy: -166.303555 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -52.214 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: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -595.995429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.995429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.230341 (E_RNA) where: Base-Base interactions energy: -435.637 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.012 local terms energy: -160.581407 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -48.070 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: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -603.810520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.810520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.115553 (E_RNA) where: Base-Base interactions energy: -440.040 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.001 local terms energy: -164.367878 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -574.815107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.815107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.015346 (E_RNA) where: Base-Base interactions energy: -432.516 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.214 local terms energy: -143.143125 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -579.781249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.781249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.992563 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -172.189 Base-Backbone interact. energy: -0.001 local terms energy: -139.881122 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -46.851 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: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -581.555642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.555642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.563657 (E_RNA) where: Base-Base interactions energy: -427.998 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.242 local terms energy: -153.323221 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -48.966 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: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -571.942650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.942650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.083467 (E_RNA) where: Base-Base interactions energy: -427.135 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.001 local terms energy: -144.947281 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -49.003 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: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -563.232046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.232046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.831853 (E_RNA) where: Base-Base interactions energy: -414.505 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.041 local terms energy: -149.794400 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -561.497199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.497199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.765689 (E_RNA) where: Base-Base interactions energy: -429.014 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.050 local terms energy: -132.701490 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -46.845 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: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -556.342652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.342652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.068219 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.156 local terms energy: -152.394421 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -609.687531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.687531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.846845 (E_RNA) where: Base-Base interactions energy: -449.186 where: short stacking energy: -172.819 Base-Backbone interact. energy: -0.010 local terms energy: -160.650866 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -48.553 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: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -604.079595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.079595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.278863 (E_RNA) where: Base-Base interactions energy: -436.953 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.001 local terms energy: -167.883060 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -598.806601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.806601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.057522 (E_RNA) where: Base-Base interactions energy: -429.553 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.301 local terms energy: -169.204322 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.980 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: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -583.104164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.104164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.480551 (E_RNA) where: Base-Base interactions energy: -427.996 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.008 local terms energy: -155.567588 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -564.039966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.039966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.099697 (E_RNA) where: Base-Base interactions energy: -428.220 where: short stacking energy: -159.417 Base-Backbone interact. energy: -0.003 local terms energy: -135.876531 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -46.054 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: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -562.550469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.550469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.693819 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -154.889 Base-Backbone interact. energy: 0.450 local terms energy: -143.768767 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -47.866 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: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -567.713030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.713030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.288387 (E_RNA) where: Base-Base interactions energy: -411.769 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.158 local terms energy: -156.362287 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -49.422 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: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -568.345135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.345135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.605930 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.001 local terms energy: -157.294608 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -49.031 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: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -542.424877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.424877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.947989 (E_RNA) where: Base-Base interactions energy: -398.750 where: short stacking energy: -153.798 Base-Backbone interact. energy: -0.001 local terms energy: -144.197637 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -48.857 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: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -547.500708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.500708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.944116 (E_RNA) where: Base-Base interactions energy: -402.295 where: short stacking energy: -156.827 Base-Backbone interact. energy: 4.004 local terms energy: -149.652278 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -48.413 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: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -612.661099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.661099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.767270 (E_RNA) where: Base-Base interactions energy: -440.832 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.000 local terms energy: -172.254204 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -592.451710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.451710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.871554 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.198 local terms energy: -161.859028 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -50.636 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: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -596.998186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.998186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.071807 (E_RNA) where: Base-Base interactions energy: -431.629 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.002 local terms energy: -165.807279 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -595.461797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.461797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.843218 (E_RNA) where: Base-Base interactions energy: -436.948 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.002 local terms energy: -158.892935 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -50.787 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: 496 Temperature: 1.100000 Total energy: -584.745283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.745283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.946574 (E_RNA) where: Base-Base interactions energy: -442.617 where: short stacking energy: -173.849 Base-Backbone interact. energy: -0.001 local terms energy: -142.329057 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -49.027 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: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -569.233992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.233992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411567 (E_RNA) where: Base-Base interactions energy: -426.920 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.002 local terms energy: -142.490365 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -49.504 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: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -564.930733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.930733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.660470 (E_RNA) where: Base-Base interactions energy: -424.967 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.005 local terms energy: -140.688139 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -49.430 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: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -560.808954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.808954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.244110 (E_RNA) where: Base-Base interactions energy: -422.829 where: short stacking energy: -161.378 Base-Backbone interact. energy: 0.154 local terms energy: -138.569418 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -47.983 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: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -552.843909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.843909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.124648 (E_RNA) where: Base-Base interactions energy: -408.659 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.066 local terms energy: -144.399629 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -51.293 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: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -552.779597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.779597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.293025 (E_RNA) where: Base-Base interactions energy: -403.156 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.001 local terms energy: -150.136745 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -49.298 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: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -617.272318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.272318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.483284 (E_RNA) where: Base-Base interactions energy: -447.803 where: short stacking energy: -174.964 Base-Backbone interact. energy: -0.002 local terms energy: -170.076795 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -603.368624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.368624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.602994 (E_RNA) where: Base-Base interactions energy: -443.943 where: short stacking energy: -173.340 Base-Backbone interact. energy: -0.054 local terms energy: -160.264009 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -597.280365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.280365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.384815 (E_RNA) where: Base-Base interactions energy: -440.766 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.007 local terms energy: -156.611576 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -50.655 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: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -589.734124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.734124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.105839 (E_RNA) where: Base-Base interactions energy: -432.384 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.001 local terms energy: -157.721183 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.139 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: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -591.850322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.850322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.341965 (E_RNA) where: Base-Base interactions energy: -440.623 where: short stacking energy: -174.338 Base-Backbone interact. energy: -0.004 local terms energy: -151.714371 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -50.268 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: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -573.879614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.879614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.024557 (E_RNA) where: Base-Base interactions energy: -421.239 where: short stacking energy: -161.219 Base-Backbone interact. energy: 0.591 local terms energy: -153.376868 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -48.978 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: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -565.562866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.562866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.754124 (E_RNA) where: Base-Base interactions energy: -430.735 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.001 local terms energy: -135.018087 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -48.673 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: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -559.584544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.584544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.003643 (E_RNA) where: Base-Base interactions energy: -414.424 where: short stacking energy: -158.452 Base-Backbone interact. energy: 1.890 local terms energy: -147.470033 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -47.833 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: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -548.467610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.467610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.900661 (E_RNA) where: Base-Base interactions energy: -408.614 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.004 local terms energy: -140.282722 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -46.921 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: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -531.511535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.511535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.996275 (E_RNA) where: Base-Base interactions energy: -409.605 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.003 local terms energy: -122.387836 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -48.010 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: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -604.453592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.453592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.535142 (E_RNA) where: Base-Base interactions energy: -443.392 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.002 local terms energy: -161.141663 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -49.308 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: 498 Temperature: 0.950000 Total energy: -603.720715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.720715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.043199 (E_RNA) where: Base-Base interactions energy: -439.944 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.001 local terms energy: -164.098435 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -50.937 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: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -597.350022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.350022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.484899 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.001 local terms energy: -162.298676 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -49.656 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: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -599.802972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.802972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.242423 (E_RNA) where: Base-Base interactions energy: -432.716 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.280 local terms energy: -167.245965 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -52.046 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: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -591.705194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.705194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.944353 (E_RNA) where: Base-Base interactions energy: -436.571 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.007 local terms energy: -155.365679 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -50.980 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: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -582.936325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.936325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.493774 (E_RNA) where: Base-Base interactions energy: -433.002 where: short stacking energy: -171.070 Base-Backbone interact. energy: -0.017 local terms energy: -150.475257 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -48.689 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: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -562.421270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.421270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.829833 (E_RNA) where: Base-Base interactions energy: -414.646 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.006 local terms energy: -148.177931 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -49.695 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: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -552.575811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.575811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.977661 (E_RNA) where: Base-Base interactions energy: -417.163 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.315 local terms energy: -135.499473 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -44.040 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: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -546.471781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.471781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.102527 (E_RNA) where: Base-Base interactions energy: -411.128 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.003 local terms energy: -136.472403 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -555.169354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.169354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.589524 (E_RNA) where: Base-Base interactions energy: -414.051 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.021 local terms energy: -141.517254 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -49.873 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: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -615.263389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.263389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.356820 (E_RNA) where: Base-Base interactions energy: -447.924 where: short stacking energy: -169.864 Base-Backbone interact. energy: -0.002 local terms energy: -167.463709 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -600.461756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.461756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.704648 (E_RNA) where: Base-Base interactions energy: -441.049 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.002 local terms energy: -159.653281 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -49.951 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: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -587.831285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.831285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.483321 (E_RNA) where: Base-Base interactions energy: -432.104 where: short stacking energy: -170.178 Base-Backbone interact. energy: -0.001 local terms energy: -156.378067 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -50.236 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: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -598.614646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.614646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.906142 (E_RNA) where: Base-Base interactions energy: -444.798 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.001 local terms energy: -154.107318 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -50.441 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: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -579.195133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.195133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.463663 (E_RNA) where: Base-Base interactions energy: -428.468 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.172 local terms energy: -150.824192 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -51.280 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: 499 Temperature: 1.150000 Total energy: -583.671872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.671872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.998630 (E_RNA) where: Base-Base interactions energy: -415.677 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.002 local terms energy: -168.319085 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -47.940 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: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -569.379094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.379094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.988885 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.003 local terms energy: -145.617288 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -47.130 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: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -554.146867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.146867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.593233 (E_RNA) where: Base-Base interactions energy: -410.772 where: short stacking energy: -157.867 Base-Backbone interact. energy: -0.002 local terms energy: -143.819372 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -49.688 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: 499 Temperature: 1.300000 Total energy: -556.747390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.747390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.300916 (E_RNA) where: Base-Base interactions energy: -414.466 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.043 local terms energy: -142.792043 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -46.263 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: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -520.342900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.342900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.998228 (E_RNA) where: Base-Base interactions energy: -386.392 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.034 local terms energy: -134.571996 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -43.700 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: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -605.728922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.728922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.859500 (E_RNA) where: Base-Base interactions energy: -444.673 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.001 local terms energy: -161.185054 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -49.281 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: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -597.405752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.405752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.726276 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.001 local terms energy: -167.055826 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.347 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: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -604.946304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.946304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.210513 (E_RNA) where: Base-Base interactions energy: -442.407 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.001 local terms energy: -162.802513 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -50.322 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: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -594.343707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.343707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.197373 (E_RNA) where: Base-Base interactions energy: -435.026 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.003 local terms energy: -160.167804 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -49.084 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: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -587.610117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.610117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.901193 (E_RNA) where: Base-Base interactions energy: -433.263 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.003 local terms energy: -155.374120 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -570.189481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.189481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.874540 (E_RNA) where: Base-Base interactions energy: -407.745 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.704 local terms energy: -162.425480 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -48.058 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: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -576.168709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.168709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.356423 (E_RNA) where: Base-Base interactions energy: -417.254 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.002 local terms energy: -159.100512 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -48.098 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: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -567.990418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.990418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.248196 (E_RNA) where: Base-Base interactions energy: -419.534 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.003 local terms energy: -149.301107 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -544.928508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.928508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.324088 (E_RNA) where: Base-Base interactions energy: -410.154 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.002 local terms energy: -135.168125 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -46.185 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: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -558.376496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.376496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.880736 (E_RNA) where: Base-Base interactions energy: -417.542 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.001 local terms energy: -141.337275 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -49.894 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: 501 Temperature: 0.900000 Total energy: -604.966859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.966859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.324687 (E_RNA) where: Base-Base interactions energy: -437.305 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.007 local terms energy: -168.013153 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.332 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: 2, replica: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -601.563584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.563584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.767046 (E_RNA) where: Base-Base interactions energy: -443.015 where: short stacking energy: -173.772 Base-Backbone interact. energy: -0.005 local terms energy: -158.747197 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -52.026 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: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -602.754922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.754922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.052012 (E_RNA) where: Base-Base interactions energy: -435.911 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.001 local terms energy: -167.140163 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.889 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: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -588.438022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.438022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.033538 (E_RNA) where: Base-Base interactions energy: -422.021 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.000 local terms energy: -167.011853 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -52.336 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: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -582.455660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.455660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.816798 (E_RNA) where: Base-Base interactions energy: -425.186 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.003 local terms energy: -157.628013 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -52.060 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: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -581.619031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.619031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.250952 (E_RNA) where: Base-Base interactions energy: -431.328 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.006 local terms energy: -150.916834 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.251 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: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -570.497800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.497800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.829572 (E_RNA) where: Base-Base interactions energy: -424.236 where: short stacking energy: -160.119 Base-Backbone interact. energy: 0.289 local terms energy: -146.882947 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -49.642 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: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -559.871995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.871995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.324520 (E_RNA) where: Base-Base interactions energy: -422.658 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.007 local terms energy: -137.660107 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -47.692 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: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -544.977928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.977928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.486859 (E_RNA) where: Base-Base interactions energy: -395.888 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.001 local terms energy: -149.598306 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -46.785 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: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -557.534776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.534776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.236916 (E_RNA) where: Base-Base interactions energy: -415.444 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.129 local terms energy: -142.664144 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -47.890 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) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13819522 moves confirmed later: 14009553 all moves confirmed: 27829075 percent of confirmed moves: 3.478634 current total energy: -580.324657 recalc. total energy: -580.324657 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13632985 moves confirmed later: 13819023 all moves confirmed: 27452008 percent of confirmed moves: 3.431501 current total energy: -558.021019 recalc. total energy: -558.021019 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13815476 moves confirmed later: 14010997 all moves confirmed: 27826473 percent of confirmed moves: 3.478309 current total energy: -565.674906 recalc. total energy: -565.674906 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14788733 moves confirmed later: 14999512 all moves confirmed: 29788245 percent of confirmed moves: 3.723531 current total energy: -530.419864 recalc. total energy: -530.419864 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 13726781 moves confirmed later: 13913232 all moves confirmed: 27640013 percent of confirmed moves: 3.455002 current total energy: -564.747166 recalc. total energy: -564.747166 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13793774 moves confirmed later: 13989801 all moves confirmed: 27783575 percent of confirmed moves: 3.472947 current total energy: -540.221190 recalc. total energy: -540.221190 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14262291 moves confirmed later: 14469391 all moves confirmed: 28731682 percent of confirmed moves: 3.591460 current total energy: -531.065344 recalc. total energy: -531.065344 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14107471 moves confirmed later: 14309699 all moves confirmed: 28417170 percent of confirmed moves: 3.552146 current total energy: -521.443037 recalc. total energy: -521.443037 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 15852539 moves confirmed later: 16078339 all moves confirmed: 31930878 percent of confirmed moves: 3.991360 current total energy: -466.227252 recalc. total energy: -466.227252 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14484563 moves confirmed later: 14690051 all moves confirmed: 29174614 percent of confirmed moves: 3.646827 current total energy: -486.865460 recalc. total energy: -486.865460 out arg RESULTS//1/ID_420-d44eb07e_01 Time of doing 8000000 iterations: 6627.216 seconds